GENERAL INFO

Title: /95 95_rad
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476074
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C7H15BNO
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: -430.099079869 Eh

Spin

S^2

S**2 before annihilation = 0.7528

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0553 3.8697 -0.6187 7.2128

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9162 -67.1203 -60.6231 6.4757 -0.3149 0.3728

JOB |

Energies

Energy Value Units
SCF Done: -430.099079869 Eh
Zero-point correction 0.223936 Eh
Thermal correction to Energy 0.233133 Eh
Thermal correction to Enthalpy 0.234078 Eh
Thermal correction to Gibbs Free Energy 0.190015 Eh
Sum of electronic and zero-point Energies -429.875144 Eh
Sum of electronic and thermal Energies -429.865946 Eh
Sum of electronic and thermal Enthalpies -429.865002 Eh
Sum of electronic and thermal Free Energies -429.909065 Eh

Spin

S^2

S**2 before annihilation = 0.7528

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0553 3.8697 -0.6187 7.2128

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9162 -67.1203 -60.6231 6.4757 -0.3149 0.3728

JOB |

Energies

Energy Value Units
SCF Done: -430.567843762 Eh

Energy Value Units
HF -430.5678438 Eh

Spin

S^2

S**2 before annihilation = 0.7528

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9386 3.8573 -0.6310 7.1094

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3724 -67.3631 -61.0226 6.0099 -0.4593 0.3322

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