GENERAL INFO

Title: 000031663
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20033
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -610.733827049 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5331 0.4150 0.0001 4.5520

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5965 -65.8032 -77.3472 14.0805 0.0035 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -610.733838358 Eh
Zero-point correction 0.154891 Eh
Thermal correction to Energy 0.165801 Eh
Thermal correction to Enthalpy 0.166745 Eh
Thermal correction to Gibbs Free Energy 0.118069 Eh
Sum of electronic and zero-point Energies -610.578947 Eh
Sum of electronic and thermal Energies -610.568038 Eh
Sum of electronic and thermal Enthalpies -610.567094 Eh
Sum of electronic and thermal Free Energies -610.615769 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5457 -0.2368 0.0001 4.5519

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8266 -66.9614 -77.3475 14.6266 -0.0039 0.0003

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