GENERAL INFO

Title: 000250962
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155405
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14O4
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: -765.581181618 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0467 -2.3397 -0.4046 2.3749

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8217 -102.1119 -92.4033 4.6028 -0.9481 -2.9128

JOB |

Energies

Energy Value Units
SCF Done: -765.581174247 Eh
Zero-point correction 0.237477 Eh
Thermal correction to Energy 0.253085 Eh
Thermal correction to Enthalpy 0.254029 Eh
Thermal correction to Gibbs Free Energy 0.192536 Eh
Sum of electronic and zero-point Energies -765.343697 Eh
Sum of electronic and thermal Energies -765.328090 Eh
Sum of electronic and thermal Enthalpies -765.327145 Eh
Sum of electronic and thermal Free Energies -765.388638 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7026 -2.2159 -0.4859 2.3749

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0070 -102.5595 -92.6054 -2.1263 -1.8449 -2.7959

Report data Creative Commons License
This HTML file Creative Commons License