GENERAL INFO

Title: 000178515
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104547
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: -804.636344630 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1962 1.0334 0.2217 1.5962

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8307 -122.6076 -104.7327 0.2226 -2.5095 -0.3794

JOB |

Energies

Energy Value Units
SCF Done: -804.636337099 Eh
Zero-point correction 0.251791 Eh
Thermal correction to Energy 0.267207 Eh
Thermal correction to Enthalpy 0.268151 Eh
Thermal correction to Gibbs Free Energy 0.209715 Eh
Sum of electronic and zero-point Energies -804.384547 Eh
Sum of electronic and thermal Energies -804.369130 Eh
Sum of electronic and thermal Enthalpies -804.368186 Eh
Sum of electronic and thermal Free Energies -804.426622 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2102 -1.0161 -0.2244 1.5961

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2197 -122.5980 -104.7801 -1.0138 2.2286 -0.6121

Report data Creative Commons License
This HTML file Creative Commons License