GENERAL INFO

Title: 000153979
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97955
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 23 N 1 O 6
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: -1242.23796228 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4153 -0.3703 1.4008 5.6058

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.6343 -133.6863 -147.7518 19.7988 -29.0767 4.5652

JOB |

Energies

Energy Value Units
SCF Done: -1242.23793820 Eh
Zero-point correction 0.387457 Eh
Thermal correction to Energy 0.413865 Eh
Thermal correction to Enthalpy 0.414809 Eh
Thermal correction to Gibbs Free Energy 0.322890 Eh
Sum of electronic and zero-point Energies -1241.850482 Eh
Sum of electronic and thermal Energies -1241.824074 Eh
Sum of electronic and thermal Enthalpies -1241.823129 Eh
Sum of electronic and thermal Free Energies -1241.915048 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4593 -0.1357 1.2632 5.6052

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.5431 -130.8571 -146.1461 11.3473 27.3996 -1.0787

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