GENERAL INFO

Title: 000093978
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64823
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 23 N 1 O 2
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: -1170.09217323 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8612 -1.9891 -0.4945 3.5196

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.4982 -153.6532 -155.4284 -0.3842 -7.1226 4.8170

JOB |

Energies

Energy Value Units
SCF Done: -1170.09214412 Eh
Zero-point correction 0.410786 Eh
Thermal correction to Energy 0.434547 Eh
Thermal correction to Enthalpy 0.435491 Eh
Thermal correction to Gibbs Free Energy 0.356644 Eh
Sum of electronic and zero-point Energies -1169.681358 Eh
Sum of electronic and thermal Energies -1169.657597 Eh
Sum of electronic and thermal Enthalpies -1169.656653 Eh
Sum of electronic and thermal Free Energies -1169.735500 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8111 -2.0914 -0.3298 3.5192

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.8154 -150.2396 -158.8141 2.9330 -5.9803 -3.1430

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