GENERAL INFO

Title: 000085927
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53916
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 22
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: -393.695352536 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0102 -0.0657 -0.1098 0.1284

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3850 -67.6309 -67.1450 -0.0322 0.2607 -0.2305

JOB |

Energies

Energy Value Units
SCF Done: -393.695380076 Eh
Zero-point correction 0.296836 Eh
Thermal correction to Energy 0.310758 Eh
Thermal correction to Enthalpy 0.311702 Eh
Thermal correction to Gibbs Free Energy 0.255914 Eh
Sum of electronic and zero-point Energies -393.398545 Eh
Sum of electronic and thermal Energies -393.384622 Eh
Sum of electronic and thermal Enthalpies -393.383678 Eh
Sum of electronic and thermal Free Energies -393.439466 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0103 -0.0627 0.1116 0.1284

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3889 -67.6180 -67.1493 0.0272 0.2499 0.2451

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