GENERAL INFO

Title: 000232208
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139360
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: -690.397191258 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7841 1.3547 0.5016 1.6437

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9835 -79.6050 -89.6109 -3.5067 0.3741 -0.2454

JOB |

Energies

Energy Value Units
SCF Done: -690.397191690 Eh
Zero-point correction 0.231582 Eh
Thermal correction to Energy 0.245640 Eh
Thermal correction to Enthalpy 0.246584 Eh
Thermal correction to Gibbs Free Energy 0.190030 Eh
Sum of electronic and zero-point Energies -690.165610 Eh
Sum of electronic and thermal Energies -690.151552 Eh
Sum of electronic and thermal Enthalpies -690.150607 Eh
Sum of electronic and thermal Free Energies -690.207161 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8097 1.3266 0.5349 1.6437

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9669 -79.4680 -89.4934 -3.3421 0.3329 0.2902

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