GENERAL INFO

Title: 000111916
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88297
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 19 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: -1314.15204776 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3441 -6.1559 -0.1730 6.1680

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4193 -152.4738 -183.0532 -45.5524 -1.1365 0.9944

JOB |

Energies

Energy Value Units
SCF Done: -1314.15204945 Eh
Zero-point correction 0.372237 Eh
Thermal correction to Energy 0.398722 Eh
Thermal correction to Enthalpy 0.399666 Eh
Thermal correction to Gibbs Free Energy 0.310433 Eh
Sum of electronic and zero-point Energies -1313.779813 Eh
Sum of electronic and thermal Energies -1313.753328 Eh
Sum of electronic and thermal Enthalpies -1313.752383 Eh
Sum of electronic and thermal Free Energies -1313.841617 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4095 6.1542 0.0309 6.1679

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6253 -154.0597 -183.0859 -43.9267 -0.3733 -0.0441

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