GENERAL INFO

Title: 000077909
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53504
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 13 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: -328.752504970 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8131 0.0087 0.5387 0.9754

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.2476 -48.2403 -51.8526 -0.1138 1.1023 -0.0205

JOB |

Energies

Energy Value Units
SCF Done: -328.752508694 Eh
Zero-point correction 0.182483 Eh
Thermal correction to Energy 0.192817 Eh
Thermal correction to Enthalpy 0.193761 Eh
Thermal correction to Gibbs Free Energy 0.146272 Eh
Sum of electronic and zero-point Energies -328.570025 Eh
Sum of electronic and thermal Energies -328.559692 Eh
Sum of electronic and thermal Enthalpies -328.558747 Eh
Sum of electronic and thermal Free Energies -328.606236 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8334 0.0168 -0.5064 0.9753

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.2737 -48.2420 -51.8798 0.0619 0.7690 0.0001

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