GENERAL INFO

Title: 000282615
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180715
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H16N2O2
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: -1068.39237911 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6125 -2.0505 0.5018 2.1980

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3464 -132.9592 -138.3328 5.6805 2.5755 -3.3574

JOB |

Energies

Energy Value Units
SCF Done: -1068.39232096 Eh
Zero-point correction 0.317209 Eh
Thermal correction to Energy 0.335819 Eh
Thermal correction to Enthalpy 0.336764 Eh
Thermal correction to Gibbs Free Energy 0.269161 Eh
Sum of electronic and zero-point Energies -1068.075112 Eh
Sum of electronic and thermal Energies -1068.056502 Eh
Sum of electronic and thermal Enthalpies -1068.055557 Eh
Sum of electronic and thermal Free Energies -1068.123159 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4439 2.1473 -0.1484 2.1977

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4637 -132.2287 -140.0313 4.7320 -3.7739 1.7662

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