GENERAL INFO

Title: 000160653
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101971
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 22 N 2 O 3
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: -1261.28171263 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0539 -4.7499 -1.0451 8.5680

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.7262 -159.1155 -163.5209 -27.2793 -3.8677 2.2156

JOB |

Energies

Energy Value Units
SCF Done: -1261.28171567 Eh
Zero-point correction 0.400798 Eh
Thermal correction to Energy 0.427312 Eh
Thermal correction to Enthalpy 0.428257 Eh
Thermal correction to Gibbs Free Energy 0.342283 Eh
Sum of electronic and zero-point Energies -1260.880918 Eh
Sum of electronic and thermal Energies -1260.854403 Eh
Sum of electronic and thermal Enthalpies -1260.853459 Eh
Sum of electronic and thermal Free Energies -1260.939432 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4042 4.0792 -1.3954 8.5679

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.8839 -154.2167 -163.5356 -28.4764 3.6050 -2.0569

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