GENERAL INFO

Title: 000209305
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122988
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 18 N 2
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: -767.024385200 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1908 0.1702 0.9447 0.9786

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4489 -103.0870 -114.0985 4.0270 -0.3720 -1.7173

JOB |

Energies

Energy Value Units
SCF Done: -767.024296856 Eh
Zero-point correction 0.309520 Eh
Thermal correction to Energy 0.324654 Eh
Thermal correction to Enthalpy 0.325598 Eh
Thermal correction to Gibbs Free Energy 0.267941 Eh
Sum of electronic and zero-point Energies -766.714776 Eh
Sum of electronic and thermal Energies -766.699643 Eh
Sum of electronic and thermal Enthalpies -766.698699 Eh
Sum of electronic and thermal Free Energies -766.756355 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1719 0.1960 0.9433 0.9787

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8199 -103.7587 -114.0964 3.8225 -0.5696 -1.7665

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