GENERAL INFO

Title: 000083178
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52075
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 22 N 2 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: -1148.13361297 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4548 -0.0530 5.2786 5.8217

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6896 -150.0183 -157.1082 -15.6852 -7.6041 12.2884

JOB |

Energies

Energy Value Units
SCF Done: -1148.13361478 Eh
Zero-point correction 0.392697 Eh
Thermal correction to Energy 0.417731 Eh
Thermal correction to Enthalpy 0.418676 Eh
Thermal correction to Gibbs Free Energy 0.333105 Eh
Sum of electronic and zero-point Energies -1147.740918 Eh
Sum of electronic and thermal Energies -1147.715883 Eh
Sum of electronic and thermal Enthalpies -1147.714939 Eh
Sum of electronic and thermal Free Energies -1147.800509 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4577 0.0339 5.2774 5.8217

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7199 -149.8599 -157.1260 -15.9724 7.4925 -11.7945

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