GENERAL INFO

Title: 000244010
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147272
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H22
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: -583.980999950 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5720 0.5201 0.1328 0.7844

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1648 -88.9741 -96.1105 -0.7825 -0.3210 1.9406

JOB |

Energies

Energy Value Units
SCF Done: -583.980868565 Eh
Zero-point correction 0.329453 Eh
Thermal correction to Energy 0.343557 Eh
Thermal correction to Enthalpy 0.344501 Eh
Thermal correction to Gibbs Free Energy 0.288761 Eh
Sum of electronic and zero-point Energies -583.651415 Eh
Sum of electronic and thermal Energies -583.637312 Eh
Sum of electronic and thermal Enthalpies -583.636368 Eh
Sum of electronic and thermal Free Energies -583.692108 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5112 -0.5941 -0.0037 0.7838

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0552 -88.7890 -96.6058 0.9867 0.0250 -0.0174

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