GENERAL INFO

Title: 000223595
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131675
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: -690.480728531 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1705 -1.8160 -1.4906 3.1986

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0027 -87.8064 -91.2216 4.7542 -4.2907 7.1833

JOB |

Energies

Energy Value Units
SCF Done: -690.480743151 Eh
Zero-point correction 0.233111 Eh
Thermal correction to Energy 0.247944 Eh
Thermal correction to Enthalpy 0.248888 Eh
Thermal correction to Gibbs Free Energy 0.187545 Eh
Sum of electronic and zero-point Energies -690.247632 Eh
Sum of electronic and thermal Energies -690.232800 Eh
Sum of electronic and thermal Enthalpies -690.231855 Eh
Sum of electronic and thermal Free Energies -690.293198 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0884 2.4088 0.2592 3.1986

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9724 -82.4854 -96.7733 -0.7524 6.1692 1.4143

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