GENERAL INFO

Title: 000227995
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142703
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: -997.897877287 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3376 1.5939 -1.4427 2.5320

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6991 -138.9311 -143.1530 -6.4567 11.0087 -7.3359

JOB |

Energies

Energy Value Units
SCF Done: -997.897841660 Eh
Zero-point correction 0.394638 Eh
Thermal correction to Energy 0.419154 Eh
Thermal correction to Enthalpy 0.420098 Eh
Thermal correction to Gibbs Free Energy 0.335107 Eh
Sum of electronic and zero-point Energies -997.503204 Eh
Sum of electronic and thermal Energies -997.478688 Eh
Sum of electronic and thermal Enthalpies -997.477744 Eh
Sum of electronic and thermal Free Energies -997.562734 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3669 -1.9467 0.8676 2.5320

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0770 -135.1851 -146.0922 9.4707 -10.6689 -5.3029

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