GENERAL INFO

Title: 000102083
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82235
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -366.831631951 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8924 0.2153 -0.1677 0.9332

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.6887 -53.6848 -56.3023 0.8308 -1.2968 -0.0451

JOB |

Energies

Energy Value Units
SCF Done: -366.831621496 Eh
Zero-point correction 0.189899 Eh
Thermal correction to Energy 0.199539 Eh
Thermal correction to Enthalpy 0.200483 Eh
Thermal correction to Gibbs Free Energy 0.155111 Eh
Sum of electronic and zero-point Energies -366.641723 Eh
Sum of electronic and thermal Energies -366.632083 Eh
Sum of electronic and thermal Enthalpies -366.631138 Eh
Sum of electronic and thermal Free Energies -366.676510 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8935 -0.1939 -0.1864 0.9331

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.9487 -53.7225 -56.2606 0.7074 1.3609 0.1694

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