GENERAL INFO

Title: 000084860
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54633
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 15 N 1 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: -859.892832055 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4805 4.1221 0.1090 5.3960

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8598 -100.2709 -112.2263 -9.3778 -3.7328 -2.6586

JOB |

Energies

Energy Value Units
SCF Done: -859.892820277 Eh
Zero-point correction 0.266645 Eh
Thermal correction to Energy 0.284661 Eh
Thermal correction to Enthalpy 0.285605 Eh
Thermal correction to Gibbs Free Energy 0.220388 Eh
Sum of electronic and zero-point Energies -859.626175 Eh
Sum of electronic and thermal Energies -859.608160 Eh
Sum of electronic and thermal Enthalpies -859.607216 Eh
Sum of electronic and thermal Free Energies -859.672432 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3313 -4.8353 -0.5504 5.3961

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5312 -103.3529 -112.7157 5.8061 1.8773 -2.2361

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