GENERAL INFO

Title: 000208691
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121885
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 12 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: -1064.95415958 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2678 -0.2636 -0.2469 8.2757

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.9866 -126.5210 -134.2181 1.6346 2.9596 -1.4275

JOB |

Energies

Energy Value Units
SCF Done: -1064.95420079 Eh
Zero-point correction 0.262553 Eh
Thermal correction to Energy 0.280829 Eh
Thermal correction to Enthalpy 0.281773 Eh
Thermal correction to Gibbs Free Energy 0.214062 Eh
Sum of electronic and zero-point Energies -1064.691648 Eh
Sum of electronic and thermal Energies -1064.673372 Eh
Sum of electronic and thermal Enthalpies -1064.672428 Eh
Sum of electronic and thermal Free Energies -1064.740138 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2451 0.7005 -0.1166 8.2756

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.3088 -127.2635 -134.5722 -5.2149 3.9517 1.8672

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