GENERAL INFO

Title: 000051190
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32469
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 22 N 2 O 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: -881.674269327 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9634 5.2495 2.7306 6.2345

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1764 -118.1152 -121.5378 8.0194 -1.7293 -8.0614

JOB |

Energies

Energy Value Units
SCF Done: -881.674330018 Eh
Zero-point correction 0.355268 Eh
Thermal correction to Energy 0.373556 Eh
Thermal correction to Enthalpy 0.374500 Eh
Thermal correction to Gibbs Free Energy 0.309027 Eh
Sum of electronic and zero-point Energies -881.319063 Eh
Sum of electronic and thermal Energies -881.300774 Eh
Sum of electronic and thermal Enthalpies -881.299830 Eh
Sum of electronic and thermal Free Energies -881.365303 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8977 5.2476 2.7805 6.2346

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5990 -118.6803 -122.2971 8.3872 -0.6660 -7.6636

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