GENERAL INFO

Title: 000082520
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52246
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -534.632938427 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3638 -0.4904 0.0797 3.4003

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.2260 -63.5603 -65.8466 8.6880 0.4038 -0.9023

JOB |

Energies

Energy Value Units
SCF Done: -534.632934304 Eh
Zero-point correction 0.145662 Eh
Thermal correction to Energy 0.154481 Eh
Thermal correction to Enthalpy 0.155425 Eh
Thermal correction to Gibbs Free Energy 0.112056 Eh
Sum of electronic and zero-point Energies -534.487272 Eh
Sum of electronic and thermal Energies -534.478453 Eh
Sum of electronic and thermal Enthalpies -534.477509 Eh
Sum of electronic and thermal Free Energies -534.520878 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3693 0.4503 0.0844 3.4003

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.4947 -63.8052 -65.8514 8.3815 -0.3855 0.9147

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