GENERAL INFO

Title: 000179366
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110141
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 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: -729.674240411 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0146 2.3709 0.1089 3.1131

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6156 -93.0197 -98.1170 6.4905 1.4518 0.5829

JOB |

Energies

Energy Value Units
SCF Done: -729.674208015 Eh
Zero-point correction 0.259296 Eh
Thermal correction to Energy 0.274655 Eh
Thermal correction to Enthalpy 0.275599 Eh
Thermal correction to Gibbs Free Energy 0.217973 Eh
Sum of electronic and zero-point Energies -729.414912 Eh
Sum of electronic and thermal Energies -729.399553 Eh
Sum of electronic and thermal Enthalpies -729.398609 Eh
Sum of electronic and thermal Free Energies -729.456235 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2888 2.1104 -0.0028 3.1133

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0894 -94.4387 -98.1916 3.2682 0.0053 0.0088

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