GENERAL INFO

Title: 000200476
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120129
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -913.954066956 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7601 -3.6489 -3.3810 5.6890

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0390 -110.3173 -115.7746 4.6960 3.6509 -8.0575

JOB |

Energies

Energy Value Units
SCF Done: -913.954049355 Eh
Zero-point correction 0.257931 Eh
Thermal correction to Energy 0.276392 Eh
Thermal correction to Enthalpy 0.277336 Eh
Thermal correction to Gibbs Free Energy 0.210955 Eh
Sum of electronic and zero-point Energies -913.696118 Eh
Sum of electronic and thermal Energies -913.677658 Eh
Sum of electronic and thermal Enthalpies -913.676713 Eh
Sum of electronic and thermal Free Energies -913.743094 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9321 4.4706 1.9431 5.6885

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4575 -115.1843 -110.0955 -5.4650 -2.3242 -7.9776

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