GENERAL INFO

Title: 000286717
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185385
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: -998.006779866 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 3.7167 -0.0044 3.7167

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7924 -149.8765 -127.6393 -0.0073 -12.2991 0.0235

JOB |

Energies

Energy Value Units
SCF Done: -998.006795666 Eh
Zero-point correction 0.397962 Eh
Thermal correction to Energy 0.421920 Eh
Thermal correction to Enthalpy 0.422864 Eh
Thermal correction to Gibbs Free Energy 0.338500 Eh
Sum of electronic and zero-point Energies -997.608834 Eh
Sum of electronic and thermal Energies -997.584876 Eh
Sum of electronic and thermal Enthalpies -997.583931 Eh
Sum of electronic and thermal Free Energies -997.668295 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 -3.7167 0.0001 3.7167

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6895 -149.5956 -129.7479 -0.0017 11.5063 0.0001

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