GENERAL INFO

Title: 000052422
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33944
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: -914.033438841 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8802 -3.3299 0.7186 3.5185

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9318 -112.0466 -117.3211 7.1488 -0.1288 -3.6928

JOB |

Energies

Energy Value Units
SCF Done: -914.033426728 Eh
Zero-point correction 0.263013 Eh
Thermal correction to Energy 0.280291 Eh
Thermal correction to Enthalpy 0.281235 Eh
Thermal correction to Gibbs Free Energy 0.215456 Eh
Sum of electronic and zero-point Energies -913.770414 Eh
Sum of electronic and thermal Energies -913.753135 Eh
Sum of electronic and thermal Enthalpies -913.752191 Eh
Sum of electronic and thermal Free Energies -913.817971 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9129 3.3516 -0.5601 3.5186

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7966 -111.9170 -117.5349 -7.2594 -0.2223 -3.5753

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