GENERAL INFO

Title: 000114725
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94027
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: -914.014263797 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9709 1.7037 0.4818 3.4585

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2915 -121.4726 -105.1277 13.5398 -7.8768 5.5689

JOB |

Energies

Energy Value Units
SCF Done: -914.014255141 Eh
Zero-point correction 0.262878 Eh
Thermal correction to Energy 0.280116 Eh
Thermal correction to Enthalpy 0.281060 Eh
Thermal correction to Gibbs Free Energy 0.218557 Eh
Sum of electronic and zero-point Energies -913.751377 Eh
Sum of electronic and thermal Energies -913.734139 Eh
Sum of electronic and thermal Enthalpies -913.733195 Eh
Sum of electronic and thermal Free Energies -913.795698 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9170 -1.7918 0.4916 3.4585

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3399 -122.6591 -105.0647 13.0839 7.2120 -5.4841

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