GENERAL INFO

Title: 000141969
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72954
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 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: -461.649117506 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5249 -0.0002 2.1143 2.1785

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0918 -55.7500 -70.7543 -0.0003 3.0108 0.0013

JOB |

Energies

Energy Value Units
SCF Done: -461.649118251 Eh
Zero-point correction 0.172634 Eh
Thermal correction to Energy 0.180398 Eh
Thermal correction to Enthalpy 0.181342 Eh
Thermal correction to Gibbs Free Energy 0.140200 Eh
Sum of electronic and zero-point Energies -461.476484 Eh
Sum of electronic and thermal Energies -461.468721 Eh
Sum of electronic and thermal Enthalpies -461.467777 Eh
Sum of electronic and thermal Free Energies -461.508918 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5374 0.0000 2.1111 2.1785

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0412 -55.7500 -70.7990 0.0000 -2.9081 0.0000

Report data Creative Commons License
This HTML file Creative Commons License