GENERAL INFO

Title: 000154342
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97759
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 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: -458.982331846 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.4512 -0.0005 -0.0146 11.4512

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2620 -65.7658 -62.8751 0.0011 0.3481 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -458.982331917 Eh
Zero-point correction 0.126077 Eh
Thermal correction to Energy 0.134247 Eh
Thermal correction to Enthalpy 0.135191 Eh
Thermal correction to Gibbs Free Energy 0.092494 Eh
Sum of electronic and zero-point Energies -458.856255 Eh
Sum of electronic and thermal Energies -458.848085 Eh
Sum of electronic and thermal Enthalpies -458.847141 Eh
Sum of electronic and thermal Free Energies -458.889838 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.6530 0.0000 0.0261 11.6531

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2347 -65.7658 -62.8733 -0.0003 0.2181 0.0001

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