GENERAL INFO

Title: 000290147
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182815
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: -691.425766482 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9603 -1.7227 0.3657 6.2150

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2488 -87.8300 -95.1586 24.1392 -1.9327 -0.0877

JOB |

Energies

Energy Value Units
SCF Done: -691.425766051 Eh
Zero-point correction 0.242786 Eh
Thermal correction to Energy 0.256293 Eh
Thermal correction to Enthalpy 0.257237 Eh
Thermal correction to Gibbs Free Energy 0.202614 Eh
Sum of electronic and zero-point Energies -691.182980 Eh
Sum of electronic and thermal Energies -691.169473 Eh
Sum of electronic and thermal Enthalpies -691.168529 Eh
Sum of electronic and thermal Free Energies -691.223152 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9203 1.8492 0.3955 6.2150

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6537 -88.8960 -95.1776 24.5881 2.1026 -0.0362

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