GENERAL INFO

Title: 000237723
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144286
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14O3
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: -690.419681624 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2703 2.6014 1.7510 3.3833

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2433 -90.6286 -83.6926 -3.3915 11.6507 -2.7068

JOB |

Energies

Energy Value Units
SCF Done: -690.419694332 Eh
Zero-point correction 0.231941 Eh
Thermal correction to Energy 0.247136 Eh
Thermal correction to Enthalpy 0.248080 Eh
Thermal correction to Gibbs Free Energy 0.185591 Eh
Sum of electronic and zero-point Energies -690.187754 Eh
Sum of electronic and thermal Energies -690.172558 Eh
Sum of electronic and thermal Enthalpies -690.171614 Eh
Sum of electronic and thermal Free Energies -690.234103 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3413 -1.3680 -2.7888 3.3835

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4242 -86.8709 -87.5823 8.5309 -8.8953 -4.2439

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