GENERAL INFO

Title: 000197810
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120670
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 19 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: -1202.82035833 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0838 -2.2108 -1.8560 3.0833

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1829 -142.6781 -158.3309 3.4057 -2.6783 -8.4023

JOB |

Energies

Energy Value Units
SCF Done: -1202.82035081 Eh
Zero-point correction 0.352224 Eh
Thermal correction to Energy 0.372475 Eh
Thermal correction to Enthalpy 0.373419 Eh
Thermal correction to Gibbs Free Energy 0.303679 Eh
Sum of electronic and zero-point Energies -1202.468126 Eh
Sum of electronic and thermal Energies -1202.447876 Eh
Sum of electronic and thermal Enthalpies -1202.446932 Eh
Sum of electronic and thermal Free Energies -1202.516672 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0736 -2.1961 -1.8791 3.0833

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1413 -142.6821 -158.4442 3.3830 -2.7694 -8.2995

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