GENERAL INFO

Title: 000001984
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/505
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 13 N 1 O 4
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: -933.888448617 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1871 -0.6021 -1.8179 2.9070

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4834 -120.8434 -113.6997 -3.6499 -19.6537 0.9641

JOB |

Energies

Energy Value Units
SCF Done: -933.888376927 Eh
Zero-point correction 0.248046 Eh
Thermal correction to Energy 0.265385 Eh
Thermal correction to Enthalpy 0.266329 Eh
Thermal correction to Gibbs Free Energy 0.200653 Eh
Sum of electronic and zero-point Energies -933.640331 Eh
Sum of electronic and thermal Energies -933.622992 Eh
Sum of electronic and thermal Enthalpies -933.622048 Eh
Sum of electronic and thermal Free Energies -933.687724 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2724 -1.8117 -0.0611 2.9069

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1008 -112.0893 -120.8832 22.0982 0.3369 -0.0284

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