GENERAL INFO

Title: 000157605
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94954
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -690.939227145 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0446 0.6134 -0.8088 2.2828

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2068 -96.4466 -101.3546 2.3435 -5.1930 -0.7565

JOB |

Energies

Energy Value Units
SCF Done: -690.939204701 Eh
Zero-point correction 0.294788 Eh
Thermal correction to Energy 0.310358 Eh
Thermal correction to Enthalpy 0.311303 Eh
Thermal correction to Gibbs Free Energy 0.251852 Eh
Sum of electronic and zero-point Energies -690.644417 Eh
Sum of electronic and thermal Energies -690.628846 Eh
Sum of electronic and thermal Enthalpies -690.627902 Eh
Sum of electronic and thermal Free Energies -690.687353 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0256 0.7198 0.7684 2.2829

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7510 -96.1856 -101.5560 -3.0598 -4.9016 0.9615

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