GENERAL INFO

Title: 000028017
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18149
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 16
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: -542.345632983 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4971 0.2189 -0.0289 0.5440

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7250 -77.4405 -88.4942 -0.2135 -3.5874 -2.6288

JOB |

Energies

Energy Value Units
SCF Done: -542.345642475 Eh
Zero-point correction 0.256417 Eh
Thermal correction to Energy 0.268873 Eh
Thermal correction to Enthalpy 0.269817 Eh
Thermal correction to Gibbs Free Energy 0.218032 Eh
Sum of electronic and zero-point Energies -542.089226 Eh
Sum of electronic and thermal Energies -542.076770 Eh
Sum of electronic and thermal Enthalpies -542.075825 Eh
Sum of electronic and thermal Free Energies -542.127611 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5048 -0.1984 0.0360 0.5436

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0259 -77.3615 -88.4140 0.2760 3.9429 -2.2993

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