GENERAL INFO

Title: 000239061
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145000
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H10O4
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: -915.400847322 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.3117 0.0012 0.3117

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.8422 -119.1308 -116.2047 0.0018 -1.6860 -0.0038

JOB |

Energies

Energy Value Units
SCF Done: -915.400845781 Eh
Zero-point correction 0.213403 Eh
Thermal correction to Energy 0.230806 Eh
Thermal correction to Enthalpy 0.231750 Eh
Thermal correction to Gibbs Free Energy 0.165417 Eh
Sum of electronic and zero-point Energies -915.187443 Eh
Sum of electronic and thermal Energies -915.170040 Eh
Sum of electronic and thermal Enthalpies -915.169096 Eh
Sum of electronic and thermal Free Energies -915.235429 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.3116 -0.0008 0.3116

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9393 -119.0538 -116.1064 0.0008 0.7811 0.0005

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