GENERAL INFO

Title: 000090532
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65260
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 O 4
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: -844.132769469 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4375 -0.1724 -2.8713 2.9095

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2116 -97.2009 -116.6107 3.3519 -7.5214 1.6641

JOB |

Energies

Energy Value Units
SCF Done: -844.132684810 Eh
Zero-point correction 0.292307 Eh
Thermal correction to Energy 0.311466 Eh
Thermal correction to Enthalpy 0.312410 Eh
Thermal correction to Gibbs Free Energy 0.240605 Eh
Sum of electronic and zero-point Energies -843.840378 Eh
Sum of electronic and thermal Energies -843.821219 Eh
Sum of electronic and thermal Enthalpies -843.820274 Eh
Sum of electronic and thermal Free Energies -843.892080 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4133 1.6564 -2.3561 2.9096

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6804 -100.6704 -113.6290 -2.0644 8.5986 7.4788

Report data Creative Commons License
This HTML file Creative Commons License