GENERAL INFO

Title: 000278123
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177201
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H18
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: -543.516128733 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2064 -0.1887 0.1451 0.3150

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7212 -80.0598 -88.3200 -0.1913 -1.5820 -1.3272

JOB |

Energies

Energy Value Units
SCF Done: -543.516111951 Eh
Zero-point correction 0.278508 Eh
Thermal correction to Energy 0.290863 Eh
Thermal correction to Enthalpy 0.291807 Eh
Thermal correction to Gibbs Free Energy 0.239804 Eh
Sum of electronic and zero-point Energies -543.237604 Eh
Sum of electronic and thermal Energies -543.225249 Eh
Sum of electronic and thermal Enthalpies -543.224305 Eh
Sum of electronic and thermal Free Energies -543.276308 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2044 -0.2054 -0.1234 0.3150

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7477 -79.8749 -88.5117 0.0260 -1.5789 0.3574

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