GENERAL INFO

Title: 000034549
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28081
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: -728.986872707 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0007 0.0048 0.0048

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1449 -96.9536 -112.0209 0.3499 0.2929 -0.0700

JOB |

Energies

Energy Value Units
SCF Done: -728.986903333 Eh
Zero-point correction 0.294670 Eh
Thermal correction to Energy 0.313247 Eh
Thermal correction to Enthalpy 0.314192 Eh
Thermal correction to Gibbs Free Energy 0.244790 Eh
Sum of electronic and zero-point Energies -728.692233 Eh
Sum of electronic and thermal Energies -728.673656 Eh
Sum of electronic and thermal Enthalpies -728.672712 Eh
Sum of electronic and thermal Free Energies -728.742113 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0006 -0.0048 0.0049

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2225 -96.8743 -112.0190 -1.2029 0.4530 -0.0355

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