GENERAL INFO

Title: 000249814
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153041
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: -690.449174558 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3426 -0.2227 0.1090 2.3557

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5550 -83.4235 -94.8095 3.3427 -5.6674 4.6948

JOB |

Energies

Energy Value Units
SCF Done: -690.449175144 Eh
Zero-point correction 0.231033 Eh
Thermal correction to Energy 0.245609 Eh
Thermal correction to Enthalpy 0.246553 Eh
Thermal correction to Gibbs Free Energy 0.187412 Eh
Sum of electronic and zero-point Energies -690.218143 Eh
Sum of electronic and thermal Energies -690.203566 Eh
Sum of electronic and thermal Enthalpies -690.202622 Eh
Sum of electronic and thermal Free Energies -690.261763 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3509 0.1449 -0.0244 2.3555

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2391 -96.5921 -81.9192 6.0248 -0.4246 1.1632

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