GENERAL INFO

Title: 000202727
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121159
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 15 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: -1047.27133420 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2331 -5.0572 -1.5404 5.4285

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8820 -143.7663 -141.5604 3.5518 8.5486 -4.6484

JOB |

Energies

Energy Value Units
SCF Done: -1047.27128366 Eh
Zero-point correction 0.302984 Eh
Thermal correction to Energy 0.322649 Eh
Thermal correction to Enthalpy 0.323593 Eh
Thermal correction to Gibbs Free Energy 0.251890 Eh
Sum of electronic and zero-point Energies -1046.968299 Eh
Sum of electronic and thermal Energies -1046.948635 Eh
Sum of electronic and thermal Enthalpies -1046.947691 Eh
Sum of electronic and thermal Free Energies -1047.019394 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1164 5.0915 1.5163 5.4285

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6185 -144.7260 -142.3944 -3.5654 -6.1898 -4.5856

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