GENERAL INFO

Title: 000053626
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35214
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 20 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: -919.502705608 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5706 4.5516 0.1567 4.8176

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0782 -140.2343 -124.9176 -5.0750 -0.2023 1.6990

JOB |

Energies

Energy Value Units
SCF Done: -919.502654866 Eh
Zero-point correction 0.343875 Eh
Thermal correction to Energy 0.363590 Eh
Thermal correction to Enthalpy 0.364534 Eh
Thermal correction to Gibbs Free Energy 0.290754 Eh
Sum of electronic and zero-point Energies -919.158780 Eh
Sum of electronic and thermal Energies -919.139065 Eh
Sum of electronic and thermal Enthalpies -919.138121 Eh
Sum of electronic and thermal Free Energies -919.211901 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3220 -4.6318 0.1072 4.8180

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4359 -140.8332 -125.1337 4.0469 0.0635 2.5924

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