GENERAL INFO

Title: 000094321
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61848
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 38
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: -707.703654445 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0150 -0.0284 0.1082 0.1129

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5590 -119.3732 -119.1729 -0.5652 -1.3309 -1.5593

JOB |

Energies

Energy Value Units
SCF Done: -707.703650027 Eh
Zero-point correction 0.520304 Eh
Thermal correction to Energy 0.545350 Eh
Thermal correction to Enthalpy 0.546294 Eh
Thermal correction to Gibbs Free Energy 0.461850 Eh
Sum of electronic and zero-point Energies -707.183346 Eh
Sum of electronic and thermal Energies -707.158300 Eh
Sum of electronic and thermal Enthalpies -707.157356 Eh
Sum of electronic and thermal Free Energies -707.241800 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0154 -0.0289 -0.1081 0.1129

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5651 -119.3590 -119.1792 0.5714 -1.3184 1.5624

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