GENERAL INFO

Title: 000044613
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28650
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -729.045635487 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0850 2.1639 0.0092 2.1656

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9558 -97.5613 -113.7025 3.7374 -6.5166 2.5275

JOB |

Energies

Energy Value Units
SCF Done: -729.045621916 Eh
Zero-point correction 0.300956 Eh
Thermal correction to Energy 0.317558 Eh
Thermal correction to Enthalpy 0.318503 Eh
Thermal correction to Gibbs Free Energy 0.256344 Eh
Sum of electronic and zero-point Energies -728.744666 Eh
Sum of electronic and thermal Energies -728.728063 Eh
Sum of electronic and thermal Enthalpies -728.727119 Eh
Sum of electronic and thermal Free Energies -728.789278 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0959 -2.1631 -0.0102 2.1653

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7170 -97.2275 -113.6866 -5.1641 6.7333 2.0053

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