GENERAL INFO

Title: 000152576
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98661
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 16 N 2 O 2
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: -1068.42019055 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7246 1.8233 -0.7038 3.3531

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.3162 -127.5204 -140.8910 -8.5590 1.5218 -11.0199

JOB |

Energies

Energy Value Units
SCF Done: -1068.42023876 Eh
Zero-point correction 0.315744 Eh
Thermal correction to Energy 0.335854 Eh
Thermal correction to Enthalpy 0.336798 Eh
Thermal correction to Gibbs Free Energy 0.264571 Eh
Sum of electronic and zero-point Energies -1068.104495 Eh
Sum of electronic and thermal Energies -1068.084385 Eh
Sum of electronic and thermal Enthalpies -1068.083441 Eh
Sum of electronic and thermal Free Energies -1068.155667 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0445 -2.6440 0.2724 3.3533

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7766 -127.6640 -146.6563 -11.3624 -0.8576 5.0598

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