GENERAL INFO

Title: 000052790
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33764
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 16 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: -1067.43217127 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6054 -0.4278 -0.9888 1.9334

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8350 -138.0042 -142.9215 -1.8857 -18.5251 5.2306

JOB |

Energies

Energy Value Units
SCF Done: -1067.43215530 Eh
Zero-point correction 0.308002 Eh
Thermal correction to Energy 0.328580 Eh
Thermal correction to Enthalpy 0.329524 Eh
Thermal correction to Gibbs Free Energy 0.255901 Eh
Sum of electronic and zero-point Energies -1067.124153 Eh
Sum of electronic and thermal Energies -1067.103575 Eh
Sum of electronic and thermal Enthalpies -1067.102631 Eh
Sum of electronic and thermal Free Energies -1067.176254 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5534 -1.1419 -0.1445 1.9334

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6820 -134.5823 -144.9731 -18.9450 -6.7816 -4.4312

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