GENERAL INFO

Title: 000005614
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2622
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 22 N 2 O 1
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: -882.599262668 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2987 5.1131 0.0550 9.7476

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.2514 -123.8252 -127.8967 -0.5770 -1.6329 0.5128

JOB |

Energies

Energy Value Units
SCF Done: -882.599188564 Eh
Zero-point correction 0.352895 Eh
Thermal correction to Energy 0.375737 Eh
Thermal correction to Enthalpy 0.376682 Eh
Thermal correction to Gibbs Free Energy 0.301746 Eh
Sum of electronic and zero-point Energies -882.246293 Eh
Sum of electronic and thermal Energies -882.223451 Eh
Sum of electronic and thermal Enthalpies -882.222507 Eh
Sum of electronic and thermal Free Energies -882.297443 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.5271 -2.0628 -0.0543 9.7480

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.0286 -127.3156 -127.8788 13.1453 -0.0044 -0.0782

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