GENERAL INFO

Title: 000141217
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73533
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 26
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: -510.232030839 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0089 0.1085 0.0350 0.1144

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7169 -87.2238 -83.1820 0.5714 -0.6194 -0.3911

JOB |

Energies

Energy Value Units
SCF Done: -510.232056528 Eh
Zero-point correction 0.357252 Eh
Thermal correction to Energy 0.375145 Eh
Thermal correction to Enthalpy 0.376089 Eh
Thermal correction to Gibbs Free Energy 0.308506 Eh
Sum of electronic and zero-point Energies -509.874805 Eh
Sum of electronic and thermal Energies -509.856912 Eh
Sum of electronic and thermal Enthalpies -509.855968 Eh
Sum of electronic and thermal Free Energies -509.923551 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0078 0.1076 -0.0379 0.1143

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7077 -87.2220 -83.2045 -0.5693 -0.6043 0.4978

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