GENERAL INFO

Title: 000208735
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121868
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -990.138019939 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4658 -0.4251 -1.9250 5.8104

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2526 -113.3037 -134.7739 -27.1710 4.5474 4.3131

JOB |

Energies

Energy Value Units
SCF Done: -990.138029393 Eh
Zero-point correction 0.274918 Eh
Thermal correction to Energy 0.293368 Eh
Thermal correction to Enthalpy 0.294313 Eh
Thermal correction to Gibbs Free Energy 0.224651 Eh
Sum of electronic and zero-point Energies -989.863111 Eh
Sum of electronic and thermal Energies -989.844661 Eh
Sum of electronic and thermal Enthalpies -989.843717 Eh
Sum of electronic and thermal Free Energies -989.913378 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4826 0.7223 -1.7843 5.8107

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9999 -111.7178 -135.4998 -25.2013 -9.9703 -0.0231

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