GENERAL INFO

Title: 000036331
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23913
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -1029.35893921 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5390 -5.7836 -2.0091 6.3131

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0501 -138.3712 -133.8969 -1.7316 -1.7487 -2.5768

JOB |

Energies

Energy Value Units
SCF Done: -1029.35892887 Eh
Zero-point correction 0.301292 Eh
Thermal correction to Energy 0.320048 Eh
Thermal correction to Enthalpy 0.320992 Eh
Thermal correction to Gibbs Free Energy 0.254245 Eh
Sum of electronic and zero-point Energies -1029.057637 Eh
Sum of electronic and thermal Energies -1029.038881 Eh
Sum of electronic and thermal Enthalpies -1029.037937 Eh
Sum of electronic and thermal Free Energies -1029.104684 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7077 5.8758 1.5552 6.3135

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4388 -138.7395 -133.2835 0.3094 1.7627 -1.8758

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