GENERAL INFO

Title: 000281484
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175840
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16O4
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: -804.850242966 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0213 1.1545 -1.7449 2.3282

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4781 -97.1040 -98.3568 0.2940 4.7783 3.9117

JOB |

Energies

Energy Value Units
SCF Done: -804.850273811 Eh
Zero-point correction 0.267331 Eh
Thermal correction to Energy 0.282595 Eh
Thermal correction to Enthalpy 0.283539 Eh
Thermal correction to Gibbs Free Energy 0.223901 Eh
Sum of electronic and zero-point Energies -804.582942 Eh
Sum of electronic and thermal Energies -804.567679 Eh
Sum of electronic and thermal Enthalpies -804.566735 Eh
Sum of electronic and thermal Free Energies -804.626373 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0010 -1.2156 -1.7151 2.3284

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5121 -97.2582 -98.2541 0.0937 -4.7365 -4.0497

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