GENERAL INFO

Title: 000285516
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179242
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H24N2O
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: -998.007865067 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5510 -2.1618 -1.9641 2.9723

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7824 -140.3803 -141.0097 10.8499 10.9800 -10.2368

JOB |

Energies

Energy Value Units
SCF Done: -998.007785868 Eh
Zero-point correction 0.400657 Eh
Thermal correction to Energy 0.421032 Eh
Thermal correction to Enthalpy 0.421976 Eh
Thermal correction to Gibbs Free Energy 0.348195 Eh
Sum of electronic and zero-point Energies -997.607128 Eh
Sum of electronic and thermal Energies -997.586754 Eh
Sum of electronic and thermal Enthalpies -997.585810 Eh
Sum of electronic and thermal Free Energies -997.659590 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6195 1.9363 2.1684 2.9724

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.0965 -138.3285 -143.6055 -9.2833 -11.6029 -10.1871

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