GENERAL INFO

Title: 000137170
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71207
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -385.482228088 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0795 1.1029 0.9652 1.4678

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.4977 -49.9278 -53.2172 3.0051 4.3561 -2.1984

JOB |

Energies

Energy Value Units
SCF Done: -385.482250902 Eh
Zero-point correction 0.156852 Eh
Thermal correction to Energy 0.165396 Eh
Thermal correction to Enthalpy 0.166340 Eh
Thermal correction to Gibbs Free Energy 0.123558 Eh
Sum of electronic and zero-point Energies -385.325399 Eh
Sum of electronic and thermal Energies -385.316855 Eh
Sum of electronic and thermal Enthalpies -385.315910 Eh
Sum of electronic and thermal Free Energies -385.358693 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1776 0.9254 1.1260 1.4683

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.9743 -49.6447 -54.1444 2.0174 4.3541 -2.0029

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