GENERAL INFO

Title: 000180908
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106484
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 20 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: -1070.68262503 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2849 -1.0977 -0.1799 2.5413

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.1563 -128.8458 -153.2428 8.6192 -4.8291 -5.2559

JOB |

Energies

Energy Value Units
SCF Done: -1070.68260114 Eh
Zero-point correction 0.355046 Eh
Thermal correction to Energy 0.378254 Eh
Thermal correction to Enthalpy 0.379198 Eh
Thermal correction to Gibbs Free Energy 0.298920 Eh
Sum of electronic and zero-point Energies -1070.327555 Eh
Sum of electronic and thermal Energies -1070.304348 Eh
Sum of electronic and thermal Enthalpies -1070.303403 Eh
Sum of electronic and thermal Free Energies -1070.383681 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2941 1.0675 0.2358 2.5413

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.1846 -128.7966 -152.4094 -7.8496 5.4254 -6.4987

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