GENERAL INFO

Title: 000143058
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75911
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 20
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: -468.529685653 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -1.2524 0.0002 1.2524

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6755 -77.1890 -76.1668 -0.0003 -0.1182 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -468.529686496 Eh
Zero-point correction 0.285573 Eh
Thermal correction to Energy 0.299459 Eh
Thermal correction to Enthalpy 0.300403 Eh
Thermal correction to Gibbs Free Energy 0.247015 Eh
Sum of electronic and zero-point Energies -468.244113 Eh
Sum of electronic and thermal Energies -468.230227 Eh
Sum of electronic and thermal Enthalpies -468.229283 Eh
Sum of electronic and thermal Free Energies -468.282671 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 1.2524 0.0002 1.2524

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6750 -77.3119 -76.1673 0.0000 0.1058 -0.0003

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