GENERAL INFO

Title: 000139917
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74096
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18
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: -391.286646507 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1278 -0.2159 0.1531 0.2939

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6095 -63.8842 -64.1121 -0.1587 -1.4301 -0.4434

JOB |

Energies

Energy Value Units
SCF Done: -391.286643913 Eh
Zero-point correction 0.254506 Eh
Thermal correction to Energy 0.265687 Eh
Thermal correction to Enthalpy 0.266631 Eh
Thermal correction to Gibbs Free Energy 0.217970 Eh
Sum of electronic and zero-point Energies -391.032138 Eh
Sum of electronic and thermal Energies -391.020957 Eh
Sum of electronic and thermal Enthalpies -391.020013 Eh
Sum of electronic and thermal Free Energies -391.068674 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1323 0.2120 -0.1548 0.2940

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5841 -63.9009 -64.1293 0.1642 1.4394 -0.4057

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