GENERAL INFO

Title: 000063279
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87309
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 17 N 3 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: -1084.69826390 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3652 0.4899 -1.1849 3.6012

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5951 -142.7313 -136.6896 5.6738 -7.3376 10.2894

JOB |

Energies

Energy Value Units
SCF Done: -1084.69820354 Eh
Zero-point correction 0.316232 Eh
Thermal correction to Energy 0.338455 Eh
Thermal correction to Enthalpy 0.339400 Eh
Thermal correction to Gibbs Free Energy 0.261774 Eh
Sum of electronic and zero-point Energies -1084.381972 Eh
Sum of electronic and thermal Energies -1084.359748 Eh
Sum of electronic and thermal Enthalpies -1084.358804 Eh
Sum of electronic and thermal Free Energies -1084.436429 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3591 0.2575 -1.2730 3.6015

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8183 -141.2844 -137.6124 7.5507 -7.1381 10.0967

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