GENERAL INFO

Title: 000213501
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124796
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: -1068.37310147 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8589 0.9747 -0.9732 3.1734

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3933 -148.2650 -135.7432 -0.0808 -1.7135 3.7201

JOB |

Energies

Energy Value Units
SCF Done: -1068.37318278 Eh
Zero-point correction 0.314784 Eh
Thermal correction to Energy 0.334871 Eh
Thermal correction to Enthalpy 0.335815 Eh
Thermal correction to Gibbs Free Energy 0.263744 Eh
Sum of electronic and zero-point Energies -1068.058399 Eh
Sum of electronic and thermal Energies -1068.038312 Eh
Sum of electronic and thermal Enthalpies -1068.037367 Eh
Sum of electronic and thermal Free Energies -1068.109439 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8585 0.8282 1.1023 3.1736

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3470 -147.5737 -136.5040 -0.1591 -1.6417 -4.6415

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