GENERAL INFO

Title: 000048815
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30094
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 N 2 O 3
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: -952.126137903 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6795 -0.9963 0.0116 1.2061

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7669 -112.5785 -135.9299 -8.3964 0.4454 -0.7860

JOB |

Energies

Energy Value Units
SCF Done: -952.126098990 Eh
Zero-point correction 0.269935 Eh
Thermal correction to Energy 0.287410 Eh
Thermal correction to Enthalpy 0.288354 Eh
Thermal correction to Gibbs Free Energy 0.224958 Eh
Sum of electronic and zero-point Energies -951.856164 Eh
Sum of electronic and thermal Energies -951.838689 Eh
Sum of electronic and thermal Enthalpies -951.837745 Eh
Sum of electronic and thermal Free Energies -951.901140 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6490 -1.0166 -0.0111 1.2061

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1128 -113.1053 -135.9571 -8.2974 -0.1032 0.0631

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