GENERAL INFO

Title: 000076626
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48642
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -442.940571379 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1368 -1.0821 -1.0196 1.4931

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1830 -62.3791 -68.8901 -3.9270 -0.5062 -0.2227

JOB |

Energies

Energy Value Units
SCF Done: -442.940585242 Eh
Zero-point correction 0.203576 Eh
Thermal correction to Energy 0.213864 Eh
Thermal correction to Enthalpy 0.214808 Eh
Thermal correction to Gibbs Free Energy 0.165966 Eh
Sum of electronic and zero-point Energies -442.737009 Eh
Sum of electronic and thermal Energies -442.726721 Eh
Sum of electronic and thermal Enthalpies -442.725777 Eh
Sum of electronic and thermal Free Energies -442.774619 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1457 1.1564 0.9332 1.4931

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1988 -62.4567 -68.8804 3.8063 0.0388 -0.7748

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