GENERAL INFO

Title: 000007130
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3048
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -558.376146104 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2067 1.7162 0.5304 1.8081

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5500 -78.2503 -87.8802 -1.3282 3.0797 0.6094

JOB |

Energies

Energy Value Units
SCF Done: -558.376117582 Eh
Zero-point correction 0.243721 Eh
Thermal correction to Energy 0.256318 Eh
Thermal correction to Enthalpy 0.257263 Eh
Thermal correction to Gibbs Free Energy 0.204219 Eh
Sum of electronic and zero-point Energies -558.132396 Eh
Sum of electronic and thermal Energies -558.119799 Eh
Sum of electronic and thermal Enthalpies -558.118855 Eh
Sum of electronic and thermal Free Energies -558.171899 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2280 1.7228 0.4999 1.8083

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6040 -78.1618 -87.8562 -1.0980 3.3721 0.2952

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