GENERAL INFO

Title: 000149091
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84363
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 21 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: -1241.08278951 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8027 -0.4391 1.8468 2.0610

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4743 -149.0022 -149.5856 -0.7452 -2.3207 8.1809

JOB |

Energies

Energy Value Units
SCF Done: -1241.08279321 Eh
Zero-point correction 0.369160 Eh
Thermal correction to Energy 0.393391 Eh
Thermal correction to Enthalpy 0.394335 Eh
Thermal correction to Gibbs Free Energy 0.313713 Eh
Sum of electronic and zero-point Energies -1240.713633 Eh
Sum of electronic and thermal Energies -1240.689402 Eh
Sum of electronic and thermal Enthalpies -1240.688458 Eh
Sum of electronic and thermal Free Energies -1240.769080 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9342 -0.4664 1.7771 2.0611

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1882 -148.6839 -150.3283 -0.2449 -1.3165 8.0227

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