GENERAL INFO

Title: 000020444
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14855
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: -505.480112100 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5039 0.0684 -0.0522 0.5112

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6848 -78.3075 -78.4812 2.3568 2.7577 -3.5454

JOB |

Energies

Energy Value Units
SCF Done: -505.480086764 Eh
Zero-point correction 0.274530 Eh
Thermal correction to Energy 0.286319 Eh
Thermal correction to Enthalpy 0.287264 Eh
Thermal correction to Gibbs Free Energy 0.235699 Eh
Sum of electronic and zero-point Energies -505.205557 Eh
Sum of electronic and thermal Energies -505.193767 Eh
Sum of electronic and thermal Enthalpies -505.192823 Eh
Sum of electronic and thermal Free Energies -505.244388 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5066 -0.0460 -0.0504 0.5112

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7425 -79.1610 -77.7251 2.6533 -2.3915 3.5390

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