GENERAL INFO

Title: 000106190
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86484
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 22 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: -996.832030584 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0006 1.2222 -4.1376 4.3144

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.7192 -152.2092 -133.3957 0.1472 0.0552 -0.8203

JOB |

Energies

Energy Value Units
SCF Done: -996.831969390 Eh
Zero-point correction 0.377593 Eh
Thermal correction to Energy 0.399830 Eh
Thermal correction to Enthalpy 0.400774 Eh
Thermal correction to Gibbs Free Energy 0.325023 Eh
Sum of electronic and zero-point Energies -996.454376 Eh
Sum of electronic and thermal Energies -996.432140 Eh
Sum of electronic and thermal Enthalpies -996.431196 Eh
Sum of electronic and thermal Free Energies -996.506947 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 4.2252 -0.8711 4.3140

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.7296 -136.8373 -148.4152 -0.0006 0.0052 -8.0848

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