GENERAL INFO

Title: /69 69_H
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475470
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C9H15BN2
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -485.854324501 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.7739 0.0094 -0.1261 10.7746

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2901 -66.4411 -77.3665 -0.0412 0.5724 0.6174

JOB |

Energies

Energy Value Units
SCF Done: -485.854324501 Eh
Zero-point correction 0.233600 Eh
Thermal correction to Energy 0.244773 Eh
Thermal correction to Enthalpy 0.245717 Eh
Thermal correction to Gibbs Free Energy 0.195671 Eh
Sum of electronic and zero-point Energies -485.620724 Eh
Sum of electronic and thermal Energies -485.609551 Eh
Sum of electronic and thermal Enthalpies -485.608607 Eh
Sum of electronic and thermal Free Energies -485.658654 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.7739 0.0094 -0.1261 10.7746

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2901 -66.4411 -77.3665 -0.0412 0.5724 0.6174

JOB |

Energies

Energy Value Units
SCF Done: -486.372036877 Eh

Energy Value Units
HF -486.3720369 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.7699 0.0115 -0.1534 10.7710

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7563 -66.7773 -77.7727 -0.0537 0.7332 0.6468

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