GENERAL INFO

Title: 000028483
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23033
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -895.767005115 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1033 -0.9244 0.5046 4.2363

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8366 -94.2461 -114.9169 -9.7732 -11.6640 -3.1600

JOB |

Energies

Energy Value Units
SCF Done: -895.766998812 Eh
Zero-point correction 0.240265 Eh
Thermal correction to Energy 0.258566 Eh
Thermal correction to Enthalpy 0.259510 Eh
Thermal correction to Gibbs Free Energy 0.190977 Eh
Sum of electronic and zero-point Energies -895.526733 Eh
Sum of electronic and thermal Energies -895.508433 Eh
Sum of electronic and thermal Enthalpies -895.507489 Eh
Sum of electronic and thermal Free Energies -895.576022 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6790 -2.0055 0.6230 4.2362

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8864 -116.1110 -111.5429 -10.7771 1.8739 11.2873

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