GENERAL INFO

Title: 000036291
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23932
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -995.824099230 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5457 -0.0202 -0.1843 1.5568

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7296 -120.8402 -139.8657 -0.3176 -1.5970 3.8464

JOB |

Energies

Energy Value Units
SCF Done: -995.824022989 Eh
Zero-point correction 0.368568 Eh
Thermal correction to Energy 0.389540 Eh
Thermal correction to Enthalpy 0.390485 Eh
Thermal correction to Gibbs Free Energy 0.316652 Eh
Sum of electronic and zero-point Energies -995.455455 Eh
Sum of electronic and thermal Energies -995.434482 Eh
Sum of electronic and thermal Enthalpies -995.433538 Eh
Sum of electronic and thermal Free Energies -995.507371 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5203 0.0313 -0.3388 1.5579

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1153 -120.0158 -140.6340 -0.9775 1.0333 0.2403

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