GENERAL INFO

Title: 000233263
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138866
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14O3
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: -804.642139586 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8549 0.5251 0.1378 1.0127

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9755 -101.0228 -104.2457 6.3695 16.9346 -2.0041

JOB |

Energies

Energy Value Units
SCF Done: -804.642135255 Eh
Zero-point correction 0.251167 Eh
Thermal correction to Energy 0.267223 Eh
Thermal correction to Enthalpy 0.268167 Eh
Thermal correction to Gibbs Free Energy 0.204885 Eh
Sum of electronic and zero-point Energies -804.390968 Eh
Sum of electronic and thermal Energies -804.374913 Eh
Sum of electronic and thermal Enthalpies -804.373968 Eh
Sum of electronic and thermal Free Energies -804.437250 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8492 -0.5495 0.0531 1.0129

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8850 -101.2343 -105.1926 7.8818 -15.8539 2.3337

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