GENERAL INFO

Title: 000010854
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6335
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18
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: -619.650848368 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0213 0.0007 0.1192 0.1211

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4864 -86.7021 -102.4943 -0.0003 -3.7082 0.0017

JOB |

Energies

Energy Value Units
SCF Done: -619.650842784 Eh
Zero-point correction 0.287803 Eh
Thermal correction to Energy 0.302753 Eh
Thermal correction to Enthalpy 0.303697 Eh
Thermal correction to Gibbs Free Energy 0.242073 Eh
Sum of electronic and zero-point Energies -619.363040 Eh
Sum of electronic and thermal Energies -619.348090 Eh
Sum of electronic and thermal Enthalpies -619.347145 Eh
Sum of electronic and thermal Free Energies -619.408770 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0204 -0.0007 0.1194 0.1211

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4278 -86.7022 -102.5519 -0.0008 3.5451 0.0000

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