GENERAL INFO

Title: 000045029
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28426
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -745.722993268 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4489 5.7451 0.8737 5.9891

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4195 -91.2958 -97.5071 0.0745 -8.1111 0.7028

JOB |

Energies

Energy Value Units
SCF Done: -745.723014277 Eh
Zero-point correction 0.249401 Eh
Thermal correction to Energy 0.265665 Eh
Thermal correction to Enthalpy 0.266609 Eh
Thermal correction to Gibbs Free Energy 0.203672 Eh
Sum of electronic and zero-point Energies -745.473613 Eh
Sum of electronic and thermal Energies -745.457350 Eh
Sum of electronic and thermal Enthalpies -745.456406 Eh
Sum of electronic and thermal Free Energies -745.519342 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4245 4.8982 -0.3840 5.9889

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7123 -91.5408 -97.6642 -0.3786 -7.5831 -2.7930

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