GENERAL INFO

Title: 000083852
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55162
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: -914.016602970 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7739 1.8876 -0.1884 3.3605

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3437 -123.9693 -105.8698 6.3141 -0.1151 3.7697

JOB |

Energies

Energy Value Units
SCF Done: -914.016598469 Eh
Zero-point correction 0.262826 Eh
Thermal correction to Energy 0.280105 Eh
Thermal correction to Enthalpy 0.281050 Eh
Thermal correction to Gibbs Free Energy 0.217553 Eh
Sum of electronic and zero-point Energies -913.753772 Eh
Sum of electronic and thermal Energies -913.736493 Eh
Sum of electronic and thermal Enthalpies -913.735549 Eh
Sum of electronic and thermal Free Energies -913.799045 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7652 -1.8982 -0.2091 3.3605

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4411 -123.9757 -105.8586 6.2260 0.0435 -3.7722

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