GENERAL INFO

Title: 000007032
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3149
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: -804.608531767 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0501 -1.2792 -1.0059 1.6280

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.4954 -110.9984 -108.7357 -6.6842 11.0575 -4.2947

JOB |

Energies

Energy Value Units
SCF Done: -804.608540961 Eh
Zero-point correction 0.250602 Eh
Thermal correction to Energy 0.266920 Eh
Thermal correction to Enthalpy 0.267864 Eh
Thermal correction to Gibbs Free Energy 0.205985 Eh
Sum of electronic and zero-point Energies -804.357939 Eh
Sum of electronic and thermal Energies -804.341621 Eh
Sum of electronic and thermal Enthalpies -804.340677 Eh
Sum of electronic and thermal Free Energies -804.402556 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0216 -1.6267 -0.0550 1.6278

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3378 -114.3985 -106.5410 0.1371 10.4232 -0.1008

Report data Creative Commons License
This HTML file Creative Commons License