GENERAL INFO

Title: 000081213
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50149
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 12 O 4
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: -878.597810505 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3350 -0.0427 0.0525 0.3418

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4253 -112.0803 -110.4716 8.9835 -10.6695 -2.0615

JOB |

Energies

Energy Value Units
SCF Done: -878.597838582 Eh
Zero-point correction 0.232369 Eh
Thermal correction to Energy 0.249267 Eh
Thermal correction to Enthalpy 0.250211 Eh
Thermal correction to Gibbs Free Energy 0.184805 Eh
Sum of electronic and zero-point Energies -878.365470 Eh
Sum of electronic and thermal Energies -878.348572 Eh
Sum of electronic and thermal Enthalpies -878.347628 Eh
Sum of electronic and thermal Free Energies -878.413034 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3361 -0.0636 0.0164 0.3424

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7687 -108.7439 -113.5439 -14.2032 0.3064 0.4223

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