GENERAL INFO

Title: 000185372
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111183
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 29 H 25 N 1 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: -1398.67703414 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7839 2.8431 -0.2747 3.9886

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.9703 -175.1962 -187.3962 0.5136 -6.4434 -3.8595

JOB |

Energies

Energy Value Units
SCF Done: -1398.67705389 Eh
Zero-point correction 0.460351 Eh
Thermal correction to Energy 0.488870 Eh
Thermal correction to Enthalpy 0.489815 Eh
Thermal correction to Gibbs Free Energy 0.397238 Eh
Sum of electronic and zero-point Energies -1398.216703 Eh
Sum of electronic and thermal Energies -1398.188183 Eh
Sum of electronic and thermal Enthalpies -1398.187239 Eh
Sum of electronic and thermal Free Energies -1398.279816 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0355 -3.4171 0.3086 3.9894

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.3400 -173.9407 -187.3332 -5.5278 5.1233 -5.3984

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