GENERAL INFO

Title: 000039665
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26162
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 21 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: -1166.02155092 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8294 -2.8085 0.1617 2.9329

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.7037 -147.4599 -144.8144 1.6805 -1.9389 -1.7641

JOB |

Energies

Energy Value Units
SCF Done: -1166.02156497 Eh
Zero-point correction 0.366475 Eh
Thermal correction to Energy 0.389929 Eh
Thermal correction to Enthalpy 0.390873 Eh
Thermal correction to Gibbs Free Energy 0.308788 Eh
Sum of electronic and zero-point Energies -1165.655090 Eh
Sum of electronic and thermal Energies -1165.631636 Eh
Sum of electronic and thermal Enthalpies -1165.630692 Eh
Sum of electronic and thermal Free Energies -1165.712777 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6621 2.8560 -0.0973 2.9334

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.4535 -146.7820 -145.1843 1.2403 1.8822 1.6392

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