GENERAL INFO

Title: 000011507
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7161
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 16
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: -275.943640817 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0970 -0.0172 -0.0282 0.1025

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.8308 -48.0112 -47.4449 0.1228 -0.2476 0.3585

JOB |

Energies

Energy Value Units
SCF Done: -275.943635108 Eh
Zero-point correction 0.213427 Eh
Thermal correction to Energy 0.223240 Eh
Thermal correction to Enthalpy 0.224184 Eh
Thermal correction to Gibbs Free Energy 0.178946 Eh
Sum of electronic and zero-point Energies -275.730209 Eh
Sum of electronic and thermal Energies -275.720395 Eh
Sum of electronic and thermal Enthalpies -275.719451 Eh
Sum of electronic and thermal Free Energies -275.764689 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0970 0.0167 0.0285 0.1025

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.8303 -48.0106 -47.4420 -0.1233 0.2494 0.3567

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