GENERAL INFO

Title: 000200422
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120172
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 24 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: -997.982954247 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7410 -0.9555 -1.1883 2.3144

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.6100 -140.3633 -140.0421 2.1134 0.3967 1.5839

JOB |

Energies

Energy Value Units
SCF Done: -997.982948629 Eh
Zero-point correction 0.408576 Eh
Thermal correction to Energy 0.425789 Eh
Thermal correction to Enthalpy 0.426733 Eh
Thermal correction to Gibbs Free Energy 0.365999 Eh
Sum of electronic and zero-point Energies -997.574373 Eh
Sum of electronic and thermal Energies -997.557160 Eh
Sum of electronic and thermal Enthalpies -997.556215 Eh
Sum of electronic and thermal Free Energies -997.616949 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7163 0.9735 -1.2093 2.3143

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.7717 -140.4737 -140.0221 2.2295 -0.4764 -1.5311

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