GENERAL INFO

Title: 000021059
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14566
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 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: -496.564194967 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1549 -3.0498 0.5445 6.0142

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.4932 -58.4087 -59.1773 14.2094 0.7456 2.0353

JOB |

Energies

Energy Value Units
SCF Done: -496.564198478 Eh
Zero-point correction 0.136911 Eh
Thermal correction to Energy 0.146593 Eh
Thermal correction to Enthalpy 0.147538 Eh
Thermal correction to Gibbs Free Energy 0.101598 Eh
Sum of electronic and zero-point Energies -496.427287 Eh
Sum of electronic and thermal Energies -496.417605 Eh
Sum of electronic and thermal Enthalpies -496.416661 Eh
Sum of electronic and thermal Free Energies -496.462600 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2070 2.9370 -0.6573 6.0142

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1402 -57.5403 -59.2099 -14.2468 -0.4752 2.1573

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