GENERAL INFO

Title: 000088568
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56411
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: -996.832130307 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5168 0.8777 -0.0808 2.6667

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6761 -133.3930 -143.7133 -2.4658 4.2628 4.3765

JOB |

Energies

Energy Value Units
SCF Done: -996.832078020 Eh
Zero-point correction 0.380291 Eh
Thermal correction to Energy 0.400817 Eh
Thermal correction to Enthalpy 0.401761 Eh
Thermal correction to Gibbs Free Energy 0.328642 Eh
Sum of electronic and zero-point Energies -996.451787 Eh
Sum of electronic and thermal Energies -996.431261 Eh
Sum of electronic and thermal Enthalpies -996.430317 Eh
Sum of electronic and thermal Free Energies -996.503436 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4723 -0.9982 -0.0333 2.6664

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4924 -132.7668 -144.4730 -2.6636 -3.5399 -3.6461

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