GENERAL INFO

Title: 000156025
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94708
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: -690.410220242 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0022 0.8092 -3.2578 3.5032

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8668 -87.4032 -92.5211 7.8880 5.5255 -4.0412

JOB |

Energies

Energy Value Units
SCF Done: -690.410203983 Eh
Zero-point correction 0.232164 Eh
Thermal correction to Energy 0.246217 Eh
Thermal correction to Enthalpy 0.247161 Eh
Thermal correction to Gibbs Free Energy 0.192187 Eh
Sum of electronic and zero-point Energies -690.178040 Eh
Sum of electronic and thermal Energies -690.163987 Eh
Sum of electronic and thermal Enthalpies -690.163043 Eh
Sum of electronic and thermal Free Energies -690.218017 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9895 0.8356 3.2550 3.5032

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3841 -87.5579 -92.9997 -7.3510 5.2750 4.2537

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