GENERAL INFO

Title: 000070949
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46637
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 O 3
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: -495.390001366 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2390 3.3315 0.0002 4.0140

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6748 -44.7111 -60.1486 8.5527 0.0013 0.0013

JOB |

Energies

Energy Value Units
SCF Done: -495.390028630 Eh
Zero-point correction 0.114584 Eh
Thermal correction to Energy 0.123455 Eh
Thermal correction to Enthalpy 0.124399 Eh
Thermal correction to Gibbs Free Energy 0.081026 Eh
Sum of electronic and zero-point Energies -495.275445 Eh
Sum of electronic and thermal Energies -495.266574 Eh
Sum of electronic and thermal Enthalpies -495.265630 Eh
Sum of electronic and thermal Free Energies -495.309003 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8198 3.5778 0.0002 4.0141

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2794 -47.0778 -60.1489 10.9175 0.0016 0.0008

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