GENERAL INFO

Title: 000213224
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124928
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H16N2O3
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: -1029.36258285 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6198 -4.8960 -2.0988 5.9362

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3088 -133.6580 -141.2799 -6.8181 1.1830 8.0741

JOB |

Energies

Energy Value Units
SCF Done: -1029.36259908 Eh
Zero-point correction 0.301098 Eh
Thermal correction to Energy 0.321176 Eh
Thermal correction to Enthalpy 0.322120 Eh
Thermal correction to Gibbs Free Energy 0.248533 Eh
Sum of electronic and zero-point Energies -1029.061501 Eh
Sum of electronic and thermal Energies -1029.041423 Eh
Sum of electronic and thermal Enthalpies -1029.040479 Eh
Sum of electronic and thermal Free Energies -1029.114067 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5378 5.0348 1.8565 5.9360

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3166 -132.4730 -142.1416 6.7082 -1.9883 7.5118

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