GENERAL INFO

Title: 000274247
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170073
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H24N2O2
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: -1073.15588166 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3734 1.3808 2.0038 5.8988

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5138 -122.6841 -154.6447 1.3403 -0.3723 3.5100

JOB |

Energies

Energy Value Units
SCF Done: -1073.15588584 Eh
Zero-point correction 0.402834 Eh
Thermal correction to Energy 0.426335 Eh
Thermal correction to Enthalpy 0.427279 Eh
Thermal correction to Gibbs Free Energy 0.348580 Eh
Sum of electronic and zero-point Energies -1072.753052 Eh
Sum of electronic and thermal Energies -1072.729551 Eh
Sum of electronic and thermal Enthalpies -1072.728607 Eh
Sum of electronic and thermal Free Energies -1072.807306 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1242 2.0546 2.0781 5.8989

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6550 -122.4900 -155.2509 1.9314 -0.9923 -0.1742

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