GENERAL INFO

Title: 000153479
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98206
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -520.299198020 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7041 -0.0001 1.1153 2.0366

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3492 -70.3581 -81.0480 -0.0001 -0.6960 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -520.299193171 Eh
Zero-point correction 0.238902 Eh
Thermal correction to Energy 0.250191 Eh
Thermal correction to Enthalpy 0.251135 Eh
Thermal correction to Gibbs Free Energy 0.202520 Eh
Sum of electronic and zero-point Energies -520.060292 Eh
Sum of electronic and thermal Energies -520.049002 Eh
Sum of electronic and thermal Enthalpies -520.048058 Eh
Sum of electronic and thermal Free Energies -520.096674 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6919 0.0000 1.1339 2.0367

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7783 -70.3582 -81.0373 0.0000 0.6157 0.0000

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