GENERAL INFO

Title: 000214429
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127995
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H22N2O
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: -996.804649355 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1097 1.6271 0.3710 1.6725

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8341 -137.2506 -137.1949 4.8915 -5.5600 6.6002

JOB |

Energies

Energy Value Units
SCF Done: -996.804675272 Eh
Zero-point correction 0.379333 Eh
Thermal correction to Energy 0.398858 Eh
Thermal correction to Enthalpy 0.399802 Eh
Thermal correction to Gibbs Free Energy 0.329733 Eh
Sum of electronic and zero-point Energies -996.425343 Eh
Sum of electronic and thermal Energies -996.405817 Eh
Sum of electronic and thermal Enthalpies -996.404873 Eh
Sum of electronic and thermal Free Energies -996.474942 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4434 1.5739 -0.3509 1.6724

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7642 -132.1184 -143.2692 -0.9160 -4.3439 5.1387

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