GENERAL INFO

Title: 000022468
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19087
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: -274.727448446 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5390 -0.4269 -0.2070 0.7181

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.1456 -44.7560 -47.1309 -1.4045 0.8606 0.5640

JOB |

Energies

Energy Value Units
SCF Done: -274.727441302 Eh
Zero-point correction 0.190232 Eh
Thermal correction to Energy 0.199641 Eh
Thermal correction to Enthalpy 0.200586 Eh
Thermal correction to Gibbs Free Energy 0.155707 Eh
Sum of electronic and zero-point Energies -274.537210 Eh
Sum of electronic and thermal Energies -274.527800 Eh
Sum of electronic and thermal Enthalpies -274.526856 Eh
Sum of electronic and thermal Free Energies -274.571734 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5323 0.4361 0.2051 0.7181

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.2039 -44.8109 -47.1324 1.4829 -0.8530 0.5398

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