GENERAL INFO

Title: /132 132_rad
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476880
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C21H22BN2O2
Calculation type: Geometry optimization Minimum
Method(s): UwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1097.08414814 Eh

Spin

S^2

S**2 before annihilation = 0.7574

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0008 1.7978 0.0021 1.7978

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3180 -163.1068 -152.3025 -0.0028 7.6263 -0.0014

JOB |

Energies

Energy Value Units
SCF Done: -1097.08414814 Eh
Zero-point correction 0.396814 Eh
Thermal correction to Energy 0.418372 Eh
Thermal correction to Enthalpy 0.419316 Eh
Thermal correction to Gibbs Free Energy 0.342271 Eh
Sum of electronic and zero-point Energies -1096.687334 Eh
Sum of electronic and thermal Energies -1096.665776 Eh
Sum of electronic and thermal Enthalpies -1096.664832 Eh
Sum of electronic and thermal Free Energies -1096.741877 Eh

Spin

S^2

S**2 before annihilation = 0.7574

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0008 1.7978 0.0021 1.7978

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3180 -163.1068 -152.3025 -0.0028 7.6263 -0.0014

JOB |

Energies

Energy Value Units
SCF Done: -1098.25824079 Eh

Energy Value Units
HF -1098.2582408 Eh

Spin

S^2

S**2 before annihilation = 0.7583

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0007 1.9557 0.0021 1.9557

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8653 -162.8159 -152.8886 -0.0026 7.2812 -0.0013

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