GENERAL INFO

Title: 000280876
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176285
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H17NO2
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: -1052.30662294 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9575 2.0384 -1.3298 3.1233

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3885 -141.8068 -142.4535 16.2659 0.7160 -2.3038

JOB |

Energies

Energy Value Units
SCF Done: -1052.30658002 Eh
Zero-point correction 0.325916 Eh
Thermal correction to Energy 0.346628 Eh
Thermal correction to Enthalpy 0.347572 Eh
Thermal correction to Gibbs Free Energy 0.273998 Eh
Sum of electronic and zero-point Energies -1051.980664 Eh
Sum of electronic and thermal Energies -1051.959952 Eh
Sum of electronic and thermal Enthalpies -1051.959008 Eh
Sum of electronic and thermal Free Energies -1052.032582 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9111 2.4538 -0.2937 3.1240

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0003 -140.8068 -144.1974 13.9606 7.5681 -1.9948

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