GENERAL INFO

Title: 000144967
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79668
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 O 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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: -462.826684272 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4633 1.9532 -1.1357 3.3425

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6315 -62.3524 -65.4505 -5.3058 4.9131 3.1040

JOB |

Energies

Energy Value Units
SCF Done: -462.826672860 Eh
Zero-point correction 0.192263 Eh
Thermal correction to Energy 0.201789 Eh
Thermal correction to Enthalpy 0.202733 Eh
Thermal correction to Gibbs Free Energy 0.157488 Eh
Sum of electronic and zero-point Energies -462.634410 Eh
Sum of electronic and thermal Energies -462.624884 Eh
Sum of electronic and thermal Enthalpies -462.623940 Eh
Sum of electronic and thermal Free Energies -462.669184 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3536 -1.9669 1.3279 3.3423

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8150 -62.4937 -66.2291 5.3269 -5.3874 3.3590

Report data Creative Commons License
This HTML file Creative Commons License