GENERAL INFO

Title: 000022614
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19111
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 14 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: -804.628422522 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8282 1.8022 1.7762 3.1217

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8702 -107.9975 -100.2537 -0.8745 2.3486 -0.2817

JOB |

Energies

Energy Value Units
SCF Done: -804.628337516 Eh
Zero-point correction 0.249750 Eh
Thermal correction to Energy 0.265889 Eh
Thermal correction to Enthalpy 0.266833 Eh
Thermal correction to Gibbs Free Energy 0.203260 Eh
Sum of electronic and zero-point Energies -804.378588 Eh
Sum of electronic and thermal Energies -804.362449 Eh
Sum of electronic and thermal Enthalpies -804.361505 Eh
Sum of electronic and thermal Free Energies -804.425077 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9685 2.3631 0.5344 3.1217

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8679 -105.5467 -102.2343 -0.1635 2.8720 3.2900

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