GENERAL INFO

Title: 000058324
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35429
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 21 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: -1015.70659698 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5494 -0.9417 -0.0807 1.8149

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4157 -132.4746 -128.3530 1.1323 2.2496 1.2081

JOB |

Energies

Energy Value Units
SCF Done: -1015.70658916 Eh
Zero-point correction 0.358318 Eh
Thermal correction to Energy 0.378909 Eh
Thermal correction to Enthalpy 0.379853 Eh
Thermal correction to Gibbs Free Energy 0.306728 Eh
Sum of electronic and zero-point Energies -1015.348272 Eh
Sum of electronic and thermal Energies -1015.327681 Eh
Sum of electronic and thermal Enthalpies -1015.326736 Eh
Sum of electronic and thermal Free Energies -1015.399861 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5751 0.8978 -0.0758 1.8146

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6155 -132.4901 -128.3882 0.6527 -1.9163 -0.9340

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