GENERAL INFO

Title: 000121624
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92374
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: -461.672852707 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1620 2.1397 0.0997 4.6809

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1101 -60.3188 -66.0303 9.2575 -0.3804 -0.3287

JOB |

Energies

Energy Value Units
SCF Done: -461.672855620 Eh
Zero-point correction 0.170501 Eh
Thermal correction to Energy 0.179512 Eh
Thermal correction to Enthalpy 0.180456 Eh
Thermal correction to Gibbs Free Energy 0.136301 Eh
Sum of electronic and zero-point Energies -461.502355 Eh
Sum of electronic and thermal Energies -461.493344 Eh
Sum of electronic and thermal Enthalpies -461.492400 Eh
Sum of electronic and thermal Free Energies -461.536554 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1223 2.2150 -0.1068 4.6809

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1043 -60.5431 -66.0281 -9.4278 -0.3854 0.3386

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