GENERAL INFO

Title: 000216078
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127024
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H23NO2
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: -1132.04528863 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1803 3.6340 0.4085 3.6613

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.4275 -134.8468 -157.8635 -13.8159 2.2240 -3.8610

JOB |

Energies

Energy Value Units
SCF Done: -1132.04529784 Eh
Zero-point correction 0.407708 Eh
Thermal correction to Energy 0.430150 Eh
Thermal correction to Enthalpy 0.431095 Eh
Thermal correction to Gibbs Free Energy 0.355437 Eh
Sum of electronic and zero-point Energies -1131.637589 Eh
Sum of electronic and thermal Energies -1131.615147 Eh
Sum of electronic and thermal Enthalpies -1131.614203 Eh
Sum of electronic and thermal Free Energies -1131.689860 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0154 -3.6200 -0.5486 3.6614

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.8617 -136.2243 -158.2262 14.3389 -1.8435 -3.1037

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