GENERAL INFO

Title: 000004807
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4689
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -458.289653085 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 2.8753 0.0001 2.8753

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1366 -49.1850 -59.0468 -0.0043 -1.0776 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -458.289652603 Eh
Zero-point correction 0.116128 Eh
Thermal correction to Energy 0.124741 Eh
Thermal correction to Enthalpy 0.125686 Eh
Thermal correction to Gibbs Free Energy 0.082013 Eh
Sum of electronic and zero-point Energies -458.173524 Eh
Sum of electronic and thermal Energies -458.164911 Eh
Sum of electronic and thermal Enthalpies -458.163967 Eh
Sum of electronic and thermal Free Energies -458.207639 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 2.8753 0.0000 2.8753

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2134 -49.0941 -58.9702 0.0004 -0.0374 0.0001

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