GENERAL INFO

Title: 000030755
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20615
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -505.489023678 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6041 0.4161 -0.1269 0.7444

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2053 -74.4655 -82.4162 -0.9015 -0.6144 0.6286

JOB |

Energies

Energy Value Units
SCF Done: -505.489063130 Eh
Zero-point correction 0.272647 Eh
Thermal correction to Energy 0.285411 Eh
Thermal correction to Enthalpy 0.286355 Eh
Thermal correction to Gibbs Free Energy 0.234705 Eh
Sum of electronic and zero-point Energies -505.216416 Eh
Sum of electronic and thermal Energies -505.203652 Eh
Sum of electronic and thermal Enthalpies -505.202708 Eh
Sum of electronic and thermal Free Energies -505.254358 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5240 -0.5073 -0.1506 0.7448

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9579 -74.8063 -82.4124 -1.1966 0.7828 -0.3167

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