GENERAL INFO

Title: 000103810
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83490
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 23 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: -1017.85090087 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9615 1.3900 0.2028 2.4126

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3467 -133.2942 -140.4641 -4.5564 5.1769 4.2774

JOB |

Energies

Energy Value Units
SCF Done: -1017.85092438 Eh
Zero-point correction 0.388038 Eh
Thermal correction to Energy 0.409480 Eh
Thermal correction to Enthalpy 0.410424 Eh
Thermal correction to Gibbs Free Energy 0.336285 Eh
Sum of electronic and zero-point Energies -1017.462887 Eh
Sum of electronic and thermal Energies -1017.441445 Eh
Sum of electronic and thermal Enthalpies -1017.440500 Eh
Sum of electronic and thermal Free Energies -1017.514639 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1016 1.1699 0.1847 2.4124

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2449 -133.6615 -140.9709 -3.0846 4.6609 4.5910

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