GENERAL INFO

Title: 000049013
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30059
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 23 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: -1093.98498535 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1534 2.0313 0.2178 2.0487

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.5657 -147.8695 -140.7415 2.8434 -15.1052 4.0142

JOB |

Energies

Energy Value Units
SCF Done: -1093.98491260 Eh
Zero-point correction 0.399365 Eh
Thermal correction to Energy 0.422464 Eh
Thermal correction to Enthalpy 0.423408 Eh
Thermal correction to Gibbs Free Energy 0.341908 Eh
Sum of electronic and zero-point Energies -1093.585547 Eh
Sum of electronic and thermal Energies -1093.562449 Eh
Sum of electronic and thermal Enthalpies -1093.561504 Eh
Sum of electronic and thermal Free Energies -1093.643005 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9967 1.7209 0.4912 2.0484

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.5152 -148.8260 -144.7899 -4.6969 -8.8677 11.2812

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