GENERAL INFO

Title: 000221375
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132911
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H20N2O
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: -1071.74340305 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4350 0.2450 0.8887 2.6036

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.0692 -140.9727 -135.2261 -2.5554 -6.1419 4.8613

JOB |

Energies

Energy Value Units
SCF Done: -1071.74339458 Eh
Zero-point correction 0.369231 Eh
Thermal correction to Energy 0.389955 Eh
Thermal correction to Enthalpy 0.390900 Eh
Thermal correction to Gibbs Free Energy 0.319890 Eh
Sum of electronic and zero-point Energies -1071.374164 Eh
Sum of electronic and thermal Energies -1071.353439 Eh
Sum of electronic and thermal Enthalpies -1071.352495 Eh
Sum of electronic and thermal Free Energies -1071.423505 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2139 -1.3150 0.3876 2.6040

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.9724 -137.8923 -141.9930 -10.6343 3.1956 -3.4422

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