GENERAL INFO

Title: 000019608
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15470
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 19 N 1 O 2
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: -1053.56042613 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8491 1.2599 -0.1469 3.1187

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1669 -149.5800 -136.8913 12.3571 -10.5103 1.8974

JOB |

Energies

Energy Value Units
SCF Done: -1053.56043310 Eh
Zero-point correction 0.347432 Eh
Thermal correction to Energy 0.369470 Eh
Thermal correction to Enthalpy 0.370414 Eh
Thermal correction to Gibbs Free Energy 0.293148 Eh
Sum of electronic and zero-point Energies -1053.213001 Eh
Sum of electronic and thermal Energies -1053.190963 Eh
Sum of electronic and thermal Enthalpies -1053.190019 Eh
Sum of electronic and thermal Free Energies -1053.267285 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8233 -0.6145 1.1733 3.1186

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7751 -139.9914 -146.9165 14.1630 -6.6716 6.2181

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