GENERAL INFO

Title: 000024974
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16618
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: -1202.82132070 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3394 1.5470 -1.2972 2.0472

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4774 -136.7159 -156.5708 9.8390 6.0569 -5.2708

JOB |

Energies

Energy Value Units
SCF Done: -1202.82133196 Eh
Zero-point correction 0.349908 Eh
Thermal correction to Energy 0.372879 Eh
Thermal correction to Enthalpy 0.373824 Eh
Thermal correction to Gibbs Free Energy 0.297761 Eh
Sum of electronic and zero-point Energies -1202.471424 Eh
Sum of electronic and thermal Energies -1202.448453 Eh
Sum of electronic and thermal Enthalpies -1202.447508 Eh
Sum of electronic and thermal Free Energies -1202.523571 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3822 1.5438 -1.2890 2.0472

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2037 -137.2349 -156.4633 9.5074 6.2998 -5.2116

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