GENERAL INFO

Title: 000070764
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46814
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: -390.052879804 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2241 0.2326 -0.1843 0.3718

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9008 -65.2837 -61.4182 0.3504 -0.2798 -0.8099

JOB |

Energies

Energy Value Units
SCF Done: -390.052878028 Eh
Zero-point correction 0.233189 Eh
Thermal correction to Energy 0.243129 Eh
Thermal correction to Enthalpy 0.244073 Eh
Thermal correction to Gibbs Free Energy 0.198672 Eh
Sum of electronic and zero-point Energies -389.819689 Eh
Sum of electronic and thermal Energies -389.809749 Eh
Sum of electronic and thermal Enthalpies -389.808805 Eh
Sum of electronic and thermal Free Energies -389.854206 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2309 -0.2270 0.1827 0.3718

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9022 -65.2888 -61.4383 -0.1562 0.2891 -0.8201

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