GENERAL INFO

Title: 000177609
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105031
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 O 2
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: -691.431531323 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0030 -0.8583 -0.0116 0.8584

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0621 -79.4887 -93.6857 0.0657 -5.3682 0.1622

JOB |

Energies

Energy Value Units
SCF Done: -691.431533037 Eh
Zero-point correction 0.238377 Eh
Thermal correction to Energy 0.254020 Eh
Thermal correction to Enthalpy 0.254964 Eh
Thermal correction to Gibbs Free Energy 0.194393 Eh
Sum of electronic and zero-point Energies -691.193156 Eh
Sum of electronic and thermal Energies -691.177513 Eh
Sum of electronic and thermal Enthalpies -691.176569 Eh
Sum of electronic and thermal Free Energies -691.237140 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 -0.8584 0.0008 0.8584

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1319 -79.5818 -93.6176 -0.0010 -5.4561 -0.0001

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