GENERAL INFO

Title: 000267735
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164976
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H18N2O2
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: -1069.54620581 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0515 0.3502 3.8447 3.8609

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5473 -134.6542 -139.7198 -1.2317 1.0380 -2.4331

JOB |

Energies

Energy Value Units
SCF Done: -1069.54622843 Eh
Zero-point correction 0.336145 Eh
Thermal correction to Energy 0.357502 Eh
Thermal correction to Enthalpy 0.358446 Eh
Thermal correction to Gibbs Free Energy 0.281799 Eh
Sum of electronic and zero-point Energies -1069.210083 Eh
Sum of electronic and thermal Energies -1069.188726 Eh
Sum of electronic and thermal Enthalpies -1069.187782 Eh
Sum of electronic and thermal Free Energies -1069.264429 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4428 1.4004 -3.5706 3.8609

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8327 -134.0938 -138.8843 1.2027 -0.3544 -0.0057

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