GENERAL INFO

Title: 000170904
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108173
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: -804.627820721 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7120 -0.4906 -1.5911 1.8109

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1006 -90.0491 -105.4511 -9.1222 9.9368 3.6696

JOB |

Energies

Energy Value Units
SCF Done: -804.627827864 Eh
Zero-point correction 0.249636 Eh
Thermal correction to Energy 0.266307 Eh
Thermal correction to Enthalpy 0.267252 Eh
Thermal correction to Gibbs Free Energy 0.199934 Eh
Sum of electronic and zero-point Energies -804.378192 Eh
Sum of electronic and thermal Energies -804.361520 Eh
Sum of electronic and thermal Enthalpies -804.360576 Eh
Sum of electronic and thermal Free Energies -804.427894 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7739 -0.5416 1.5453 1.8112

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4577 -91.2774 -105.8135 10.2276 10.0854 -3.2040

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