GENERAL INFO

Title: 000256910
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162213
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H12O4
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: -992.764513966 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1273 -2.5704 3.2888 4.3237

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3479 -120.2862 -126.1803 12.5316 0.9157 5.5494

JOB |

Energies

Energy Value Units
SCF Done: -992.764480101 Eh
Zero-point correction 0.249824 Eh
Thermal correction to Energy 0.267945 Eh
Thermal correction to Enthalpy 0.268890 Eh
Thermal correction to Gibbs Free Energy 0.202259 Eh
Sum of electronic and zero-point Energies -992.514656 Eh
Sum of electronic and thermal Energies -992.496535 Eh
Sum of electronic and thermal Enthalpies -992.495591 Eh
Sum of electronic and thermal Free Energies -992.562221 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1503 -3.9455 -1.3450 4.3242

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9532 -128.6110 -119.1414 4.3843 10.4526 -2.3414

Report data Creative Commons License
This HTML file Creative Commons License