GENERAL INFO

Title: 000145250
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79477
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 17 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: -1052.32664453 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0907 0.3059 -1.4138 1.4494

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0971 -138.5917 -143.3168 4.6612 2.5490 1.3929

JOB |

Energies

Energy Value Units
SCF Done: -1052.32657139 Eh
Zero-point correction 0.322946 Eh
Thermal correction to Energy 0.345098 Eh
Thermal correction to Enthalpy 0.346042 Eh
Thermal correction to Gibbs Free Energy 0.266084 Eh
Sum of electronic and zero-point Energies -1052.003625 Eh
Sum of electronic and thermal Energies -1051.981473 Eh
Sum of electronic and thermal Enthalpies -1051.980529 Eh
Sum of electronic and thermal Free Energies -1052.060488 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0731 -0.5563 1.3369 1.4499

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4366 -138.9099 -142.7965 -5.3082 -3.2690 2.2943

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