GENERAL INFO

Title: 000005290
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2879
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 21 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: -1090.83187928 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9496 -1.0449 0.0633 1.4134

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3856 -133.2064 -143.5990 20.0261 14.5076 -2.8504

JOB |

Energies

Energy Value Units
SCF Done: -1090.83190733 Eh
Zero-point correction 0.362014 Eh
Thermal correction to Energy 0.384082 Eh
Thermal correction to Enthalpy 0.385026 Eh
Thermal correction to Gibbs Free Energy 0.311459 Eh
Sum of electronic and zero-point Energies -1090.469893 Eh
Sum of electronic and thermal Energies -1090.447826 Eh
Sum of electronic and thermal Enthalpies -1090.446881 Eh
Sum of electronic and thermal Free Energies -1090.520448 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9047 -1.0643 0.2162 1.4135

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7134 -132.3329 -144.1075 22.3018 10.2901 -4.5823

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