GENERAL INFO

Title: 000157209
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95137
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 23 N 1 O 4
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: -1092.01335792 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0132 -4.0564 3.0524 5.1767

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.0623 -130.9410 -142.0389 -2.1670 -3.9178 -2.6796

JOB |

Energies

Energy Value Units
SCF Done: -1092.01338014 Eh
Zero-point correction 0.383739 Eh
Thermal correction to Energy 0.407292 Eh
Thermal correction to Enthalpy 0.408236 Eh
Thermal correction to Gibbs Free Energy 0.329481 Eh
Sum of electronic and zero-point Energies -1091.629641 Eh
Sum of electronic and thermal Energies -1091.606088 Eh
Sum of electronic and thermal Enthalpies -1091.605144 Eh
Sum of electronic and thermal Free Energies -1091.683899 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9389 3.9005 -3.2714 5.1766

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8668 -131.3624 -142.0004 2.0468 3.7144 -3.2253

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