GENERAL INFO

Title: 000162987
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101101
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -690.472540017 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5711 -1.7065 0.6126 1.9010

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7551 -75.5836 -92.6024 1.9045 -4.8616 2.8843

JOB |

Energies

Energy Value Units
SCF Done: -690.472515264 Eh
Zero-point correction 0.234206 Eh
Thermal correction to Energy 0.248259 Eh
Thermal correction to Enthalpy 0.249203 Eh
Thermal correction to Gibbs Free Energy 0.192111 Eh
Sum of electronic and zero-point Energies -690.238310 Eh
Sum of electronic and thermal Energies -690.224256 Eh
Sum of electronic and thermal Enthalpies -690.223312 Eh
Sum of electronic and thermal Free Energies -690.280404 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5120 -1.7385 -0.5739 1.9010

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8410 -75.8152 -92.6220 -1.2052 -4.8730 -3.0906

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