GENERAL INFO

Title: 000158452
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97061
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 18 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: -331.589382072 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0207 1.2837 -0.1473 2.3985

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.5681 -42.6977 -44.9202 -0.1314 -0.0610 -0.1888

JOB |

Energies

Energy Value Units
SCF Done: -331.589369233 Eh
Zero-point correction 0.244339 Eh
Thermal correction to Energy 0.255408 Eh
Thermal correction to Enthalpy 0.256352 Eh
Thermal correction to Gibbs Free Energy 0.208166 Eh
Sum of electronic and zero-point Energies -331.345030 Eh
Sum of electronic and thermal Energies -331.333961 Eh
Sum of electronic and thermal Enthalpies -331.333017 Eh
Sum of electronic and thermal Free Energies -331.381204 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0945 1.2892 -0.0798 2.4608

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.5120 -42.6812 -44.9307 0.1316 -0.2393 0.0088

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