GENERAL INFO

Title: 000103629
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83598
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 21 N 1 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: -940.546157608 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9404 -0.1616 -0.0120 1.9472

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3057 -121.6457 -132.1058 3.6365 6.4683 1.2089

JOB |

Energies

Energy Value Units
SCF Done: -940.546197023 Eh
Zero-point correction 0.355764 Eh
Thermal correction to Energy 0.374971 Eh
Thermal correction to Enthalpy 0.375915 Eh
Thermal correction to Gibbs Free Energy 0.306473 Eh
Sum of electronic and zero-point Energies -940.190433 Eh
Sum of electronic and thermal Energies -940.171227 Eh
Sum of electronic and thermal Enthalpies -940.170282 Eh
Sum of electronic and thermal Free Energies -940.239724 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9196 -0.3220 0.0209 1.9466

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3585 -120.9481 -132.3328 4.7030 5.9564 1.5455

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