GENERAL INFO

Title: 000058384
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35425
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 23 N 1 O 5
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: -1167.19675843 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3249 0.9672 1.5979 4.7110

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.9026 -122.6576 -155.6352 -10.8126 0.4108 4.5273

JOB |

Energies

Energy Value Units
SCF Done: -1167.19681432 Eh
Zero-point correction 0.385745 Eh
Thermal correction to Energy 0.410627 Eh
Thermal correction to Enthalpy 0.411572 Eh
Thermal correction to Gibbs Free Energy 0.329840 Eh
Sum of electronic and zero-point Energies -1166.811070 Eh
Sum of electronic and thermal Energies -1166.786187 Eh
Sum of electronic and thermal Enthalpies -1166.785243 Eh
Sum of electronic and thermal Free Energies -1166.866974 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2642 -0.8920 1.7932 4.7111

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.6010 -123.4603 -155.0079 -11.5101 0.7650 -6.0145

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