GENERAL INFO

Title: 000297642
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189001
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14O2
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: -691.420109881 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3544 -0.5540 0.0000 2.4187

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4895 -83.4971 -102.0840 0.2077 -0.0021 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -691.420104115 Eh
Zero-point correction 0.244087 Eh
Thermal correction to Energy 0.255928 Eh
Thermal correction to Enthalpy 0.256872 Eh
Thermal correction to Gibbs Free Energy 0.206037 Eh
Sum of electronic and zero-point Energies -691.176017 Eh
Sum of electronic and thermal Energies -691.164176 Eh
Sum of electronic and thermal Enthalpies -691.163232 Eh
Sum of electronic and thermal Free Energies -691.214067 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3492 0.5761 0.0000 2.4188

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3656 -83.4715 -102.0840 0.3020 0.0018 0.0005

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