GENERAL INFO

Title: 000112265
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88127
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 16 N 1
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -330.399169197 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7165 0.6721 -0.2616 1.0166

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.2863 -42.4164 -42.8368 0.1057 0.3431 -0.4887

JOB |

Energies

Energy Value Units
SCF Done: -330.399173684 Eh
Zero-point correction 0.224856 Eh
Thermal correction to Energy 0.233741 Eh
Thermal correction to Enthalpy 0.234685 Eh
Thermal correction to Gibbs Free Energy 0.191675 Eh
Sum of electronic and zero-point Energies -330.174318 Eh
Sum of electronic and thermal Energies -330.165433 Eh
Sum of electronic and thermal Enthalpies -330.164489 Eh
Sum of electronic and thermal Free Energies -330.207499 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4576 0.7173 0.1811 0.8699

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.3427 -42.3762 -42.8784 -0.2677 0.2410 0.4619

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