GENERAL INFO

Title: 000077029
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48335
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: -461.637914689 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0968 -2.6960 1.1991 3.1479

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.0759 -62.3062 -67.5432 -5.2805 1.1798 -0.8704

JOB |

Energies

Energy Value Units
SCF Done: -461.637902988 Eh
Zero-point correction 0.169438 Eh
Thermal correction to Energy 0.178093 Eh
Thermal correction to Enthalpy 0.179037 Eh
Thermal correction to Gibbs Free Energy 0.135091 Eh
Sum of electronic and zero-point Energies -461.468465 Eh
Sum of electronic and thermal Energies -461.459810 Eh
Sum of electronic and thermal Enthalpies -461.458866 Eh
Sum of electronic and thermal Free Energies -461.502812 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1248 -2.9378 0.1085 3.1476

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.9376 -62.4904 -67.4932 -5.2889 0.1485 0.2595

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