GENERAL INFO

Title: 000012992
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10370
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 14
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: -312.777159110 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 0.0005 0.0011 0.0012

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.3759 -48.6296 -53.7998 -0.8302 -0.0821 -0.1384

JOB |

Energies

Energy Value Units
SCF Done: -312.777160699 Eh
Zero-point correction 0.193577 Eh
Thermal correction to Energy 0.204477 Eh
Thermal correction to Enthalpy 0.205421 Eh
Thermal correction to Gibbs Free Energy 0.157278 Eh
Sum of electronic and zero-point Energies -312.583584 Eh
Sum of electronic and thermal Energies -312.572684 Eh
Sum of electronic and thermal Enthalpies -312.571740 Eh
Sum of electronic and thermal Free Energies -312.619883 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 0.0004 0.0011 0.0012

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.3499 -48.6502 -53.8049 -0.7777 0.0030 0.0008

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