GENERAL INFO

Title: 000262140
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168651
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H12O4
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: -1030.82156021 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0016 -0.4454 1.3883 1.4580

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6493 -142.1506 -140.8088 -7.6307 -2.4099 -0.5010

JOB |

Energies

Energy Value Units
SCF Done: -1030.82158468 Eh
Zero-point correction 0.256715 Eh
Thermal correction to Energy 0.274865 Eh
Thermal correction to Enthalpy 0.275809 Eh
Thermal correction to Gibbs Free Energy 0.208438 Eh
Sum of electronic and zero-point Energies -1030.564870 Eh
Sum of electronic and thermal Energies -1030.546720 Eh
Sum of electronic and thermal Enthalpies -1030.545775 Eh
Sum of electronic and thermal Free Energies -1030.613146 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0031 -0.0143 -1.4577 1.4578

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5119 -142.4530 -140.4769 7.3402 -0.0399 -0.0032

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