GENERAL INFO

Title: 000007462
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4391
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16
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: -390.085380126 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0419 0.6559 -0.0340 0.6581

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2118 -60.3082 -65.1001 -1.0696 0.2591 -0.4152

JOB |

Energies

Energy Value Units
SCF Done: -390.085384054 Eh
Zero-point correction 0.230361 Eh
Thermal correction to Energy 0.241577 Eh
Thermal correction to Enthalpy 0.242522 Eh
Thermal correction to Gibbs Free Energy 0.194089 Eh
Sum of electronic and zero-point Energies -389.855023 Eh
Sum of electronic and thermal Energies -389.843807 Eh
Sum of electronic and thermal Enthalpies -389.842862 Eh
Sum of electronic and thermal Free Energies -389.891295 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0398 -0.6552 -0.0467 0.6581

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2084 -60.4066 -65.0849 -1.1004 -0.2679 0.4941

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