GENERAL INFO

Title: 000290061
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182889
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H16
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: -542.315501871 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1747 -0.1839 0.2149 1.2083

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8864 -86.1696 -79.8308 -0.6545 -0.4420 -4.4550

JOB |

Energies

Energy Value Units
SCF Done: -542.315576536 Eh
Zero-point correction 0.258398 Eh
Thermal correction to Energy 0.269609 Eh
Thermal correction to Enthalpy 0.270553 Eh
Thermal correction to Gibbs Free Energy 0.220640 Eh
Sum of electronic and zero-point Energies -542.057178 Eh
Sum of electronic and thermal Energies -542.045968 Eh
Sum of electronic and thermal Enthalpies -542.045023 Eh
Sum of electronic and thermal Free Energies -542.094936 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1866 0.2271 0.0358 1.2087

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1731 -77.5542 -88.4149 -0.0130 1.0356 0.1183

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