GENERAL INFO

Title: 000049535
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33267
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -920.711719868 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8857 1.0287 0.2635 4.0282

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2541 -132.0172 -134.0093 -2.2844 1.3781 0.4168

JOB |

Energies

Energy Value Units
SCF Done: -920.711794678 Eh
Zero-point correction 0.368524 Eh
Thermal correction to Energy 0.387739 Eh
Thermal correction to Enthalpy 0.388683 Eh
Thermal correction to Gibbs Free Energy 0.321519 Eh
Sum of electronic and zero-point Energies -920.343271 Eh
Sum of electronic and thermal Energies -920.324056 Eh
Sum of electronic and thermal Enthalpies -920.323111 Eh
Sum of electronic and thermal Free Energies -920.390275 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0083 -0.2825 0.2862 4.0284

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2630 -130.5229 -133.9888 -5.5127 -1.3472 -0.2100

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