GENERAL INFO

Title: 000019589
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15431
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 14
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: -274.720159129 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4479 -0.2232 -0.1213 0.5149

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.9829 -45.8020 -45.8523 0.6623 1.2134 -0.5401

JOB |

Energies

Energy Value Units
SCF Done: -274.720119457 Eh
Zero-point correction 0.190037 Eh
Thermal correction to Energy 0.199379 Eh
Thermal correction to Enthalpy 0.200324 Eh
Thermal correction to Gibbs Free Energy 0.155807 Eh
Sum of electronic and zero-point Energies -274.530083 Eh
Sum of electronic and thermal Energies -274.520740 Eh
Sum of electronic and thermal Enthalpies -274.519796 Eh
Sum of electronic and thermal Free Energies -274.564312 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4462 -0.2260 0.1227 0.5150

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.0111 -45.7279 -45.9420 -0.5708 1.2662 0.5200

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