GENERAL INFO

Title: 000063609
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41533
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 23 N 3 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: -1316.54187623 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8072 -0.9066 -1.3556 2.4342

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.3146 -168.2500 -163.8399 -13.9772 -3.3177 -9.2858

JOB |

Energies

Energy Value Units
SCF Done: -1316.54185048 Eh
Zero-point correction 0.418349 Eh
Thermal correction to Energy 0.445451 Eh
Thermal correction to Enthalpy 0.446395 Eh
Thermal correction to Gibbs Free Energy 0.356947 Eh
Sum of electronic and zero-point Energies -1316.123501 Eh
Sum of electronic and thermal Energies -1316.096400 Eh
Sum of electronic and thermal Enthalpies -1316.095456 Eh
Sum of electronic and thermal Free Energies -1316.184903 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8644 -0.3371 -1.5283 2.4342

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.2972 -160.7801 -168.9215 -12.4832 -8.1393 -8.1632

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