GENERAL INFO

Title: 000164371
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100661
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 17 N 3 O 1
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: -1048.51758592 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1730 0.9931 3.0306 5.2521

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.3750 -125.2864 -146.5930 6.9129 20.1352 -9.6938

JOB |

Energies

Energy Value Units
SCF Done: -1048.51758897 Eh
Zero-point correction 0.327777 Eh
Thermal correction to Energy 0.347750 Eh
Thermal correction to Enthalpy 0.348694 Eh
Thermal correction to Gibbs Free Energy 0.274718 Eh
Sum of electronic and zero-point Energies -1048.189812 Eh
Sum of electronic and thermal Energies -1048.169839 Eh
Sum of electronic and thermal Enthalpies -1048.168895 Eh
Sum of electronic and thermal Free Energies -1048.242871 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2025 -1.0892 2.9559 5.2522

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.6592 -125.8039 -145.7203 8.1563 -19.4397 10.2036

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