GENERAL INFO

Title: 000049437
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33311
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: -767.023223381 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6991 -3.2118 0.9940 4.3115

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7293 -135.7975 -101.9643 -17.2292 1.2271 5.7574

JOB |

Energies

Energy Value Units
SCF Done: -767.023222225 Eh
Zero-point correction 0.304308 Eh
Thermal correction to Energy 0.321850 Eh
Thermal correction to Enthalpy 0.322794 Eh
Thermal correction to Gibbs Free Energy 0.255254 Eh
Sum of electronic and zero-point Energies -766.718914 Eh
Sum of electronic and thermal Energies -766.701372 Eh
Sum of electronic and thermal Enthalpies -766.700428 Eh
Sum of electronic and thermal Free Energies -766.767968 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7480 -3.2404 -0.7351 4.3118

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6942 -135.9745 -101.7405 17.4777 -0.0690 -3.8998

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