GENERAL INFO

Title: 000152574
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98662
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 14 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: -1029.18344833 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5123 0.2197 0.6199 2.5970

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.0652 -121.8778 -136.2670 0.4733 -2.2500 6.6581

JOB |

Energies

Energy Value Units
SCF Done: -1029.18342950 Eh
Zero-point correction 0.288570 Eh
Thermal correction to Energy 0.306833 Eh
Thermal correction to Enthalpy 0.307777 Eh
Thermal correction to Gibbs Free Energy 0.241519 Eh
Sum of electronic and zero-point Energies -1028.894859 Eh
Sum of electronic and thermal Energies -1028.876596 Eh
Sum of electronic and thermal Enthalpies -1028.875652 Eh
Sum of electronic and thermal Free Energies -1028.941910 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5169 0.2566 0.5878 2.5974

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3746 -119.2680 -138.9933 0.5085 -2.0443 0.7212

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