GENERAL INFO

Title: 000250227
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157704
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14N2O3
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: -914.011556474 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0611 0.5167 2.3201 2.3777

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4516 -114.2973 -123.5664 -3.3666 7.6057 0.5480

JOB |

Energies

Energy Value Units
SCF Done: -914.011583503 Eh
Zero-point correction 0.260489 Eh
Thermal correction to Energy 0.278278 Eh
Thermal correction to Enthalpy 0.279222 Eh
Thermal correction to Gibbs Free Energy 0.213722 Eh
Sum of electronic and zero-point Energies -913.751094 Eh
Sum of electronic and thermal Energies -913.733306 Eh
Sum of electronic and thermal Enthalpies -913.732362 Eh
Sum of electronic and thermal Free Energies -913.797862 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0123 -0.3127 -2.3569 2.3776

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8697 -114.6938 -123.7197 3.3015 -6.0876 1.6554

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