GENERAL INFO

Title: 000001890
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/562
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 12 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: -803.439270036 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4217 -1.6216 0.3605 1.7139

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7609 -120.3905 -101.7570 -5.4337 -0.0354 5.2917

JOB |

Energies

Energy Value Units
SCF Done: -803.439268923 Eh
Zero-point correction 0.229831 Eh
Thermal correction to Energy 0.244346 Eh
Thermal correction to Enthalpy 0.245290 Eh
Thermal correction to Gibbs Free Energy 0.187155 Eh
Sum of electronic and zero-point Energies -803.209438 Eh
Sum of electronic and thermal Energies -803.194923 Eh
Sum of electronic and thermal Enthalpies -803.193979 Eh
Sum of electronic and thermal Free Energies -803.252114 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4477 -1.6118 0.3729 1.7139

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6319 -120.4804 -101.8450 -4.5776 -0.0692 5.4422

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