GENERAL INFO

Title: 000183889
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113050
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 19 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: -976.340604904 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3261 -3.8511 0.7531 5.8406

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9057 -139.7745 -130.2931 11.0361 -0.9089 -1.6119

JOB |

Energies

Energy Value Units
SCF Done: -976.340732743 Eh
Zero-point correction 0.324956 Eh
Thermal correction to Energy 0.345591 Eh
Thermal correction to Enthalpy 0.346535 Eh
Thermal correction to Gibbs Free Energy 0.276461 Eh
Sum of electronic and zero-point Energies -976.015776 Eh
Sum of electronic and thermal Energies -975.995142 Eh
Sum of electronic and thermal Enthalpies -975.994198 Eh
Sum of electronic and thermal Free Energies -976.064271 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4305 -3.8011 -0.1928 5.8408

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0305 -139.8364 -131.0815 -9.1123 0.1731 3.4373

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