GENERAL INFO

Title: 000236691
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136198
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: -690.471551549 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3833 -3.0173 2.3469 4.0652

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2238 -83.1505 -92.6788 -4.1894 -1.8353 6.9183

JOB |

Energies

Energy Value Units
SCF Done: -690.471482108 Eh
Zero-point correction 0.230872 Eh
Thermal correction to Energy 0.245441 Eh
Thermal correction to Enthalpy 0.246385 Eh
Thermal correction to Gibbs Free Energy 0.188480 Eh
Sum of electronic and zero-point Energies -690.240610 Eh
Sum of electronic and thermal Energies -690.226041 Eh
Sum of electronic and thermal Enthalpies -690.225097 Eh
Sum of electronic and thermal Free Energies -690.283002 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4330 -3.3482 -2.2645 4.0652

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4912 -79.5075 -92.7762 3.5549 -0.4669 -7.6665

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