GENERAL INFO

Title: 000147029
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78310
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 11 O 2
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -461.053374101 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9001 1.5991 -0.0004 1.8350

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.2191 -38.8982 -57.5547 -5.1986 -0.0023 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -461.053385317 Eh
Zero-point correction 0.172380 Eh
Thermal correction to Energy 0.183099 Eh
Thermal correction to Enthalpy 0.184043 Eh
Thermal correction to Gibbs Free Energy 0.136240 Eh
Sum of electronic and zero-point Energies -460.881006 Eh
Sum of electronic and thermal Energies -460.870286 Eh
Sum of electronic and thermal Enthalpies -460.869342 Eh
Sum of electronic and thermal Free Energies -460.917145 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7588 1.3814 0.0009 1.5761

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.6952 -38.6059 -57.5549 -5.5602 -0.0025 0.0001

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