GENERAL INFO

Title: 000266001
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166177
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H17NO2
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: -976.177800726 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2260 -0.4964 -4.3971 4.4308

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7393 -140.6411 -123.6237 2.1097 6.4496 -5.7933

JOB |

Energies

Energy Value Units
SCF Done: -976.177803597 Eh
Zero-point correction 0.314593 Eh
Thermal correction to Energy 0.333905 Eh
Thermal correction to Enthalpy 0.334849 Eh
Thermal correction to Gibbs Free Energy 0.262978 Eh
Sum of electronic and zero-point Energies -975.863211 Eh
Sum of electronic and thermal Energies -975.843899 Eh
Sum of electronic and thermal Enthalpies -975.842955 Eh
Sum of electronic and thermal Free Energies -975.914826 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2476 -4.2482 1.2341 4.4307

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7653 -121.8522 -142.3225 6.2041 -2.4912 2.9321

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