GENERAL INFO

Title: 000107275
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85238
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 15 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -368.079960547 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7302 0.2007 0.8158 1.1131

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3243 -54.5721 -57.4214 1.1298 -0.1937 0.5430

JOB |

Energies

Energy Value Units
SCF Done: -368.079939029 Eh
Zero-point correction 0.218623 Eh
Thermal correction to Energy 0.226905 Eh
Thermal correction to Enthalpy 0.227849 Eh
Thermal correction to Gibbs Free Energy 0.185945 Eh
Sum of electronic and zero-point Energies -367.861316 Eh
Sum of electronic and thermal Energies -367.853034 Eh
Sum of electronic and thermal Enthalpies -367.852090 Eh
Sum of electronic and thermal Free Energies -367.893994 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7293 -0.2491 0.8031 1.1130

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3708 -54.4918 -57.4702 1.1016 0.2650 -0.4035

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