GENERAL INFO

Title: 000053110
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33607
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 27 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: -1430.77433719 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8998 2.7750 -1.6019 3.3281

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.6726 -190.4100 -156.9324 -7.9680 -40.4597 7.0298

JOB |

Energies

Energy Value Units
SCF Done: -1430.77423610 Eh
Zero-point correction 0.432544 Eh
Thermal correction to Energy 0.461961 Eh
Thermal correction to Enthalpy 0.462905 Eh
Thermal correction to Gibbs Free Energy 0.368316 Eh
Sum of electronic and zero-point Energies -1430.341693 Eh
Sum of electronic and thermal Energies -1430.312275 Eh
Sum of electronic and thermal Enthalpies -1430.311331 Eh
Sum of electronic and thermal Free Energies -1430.405920 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1509 1.3633 -2.1421 3.3277

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.8398 -166.2085 -194.5638 -32.0050 -26.1351 10.3026

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