GENERAL INFO

Title: 000150442
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99950
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 17 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: -1049.39050852 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0738 -8.1336 1.0928 9.1622

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3752 -133.9117 -129.3649 7.9623 -4.7665 3.6052

JOB |

Energies

Energy Value Units
SCF Done: -1049.39048453 Eh
Zero-point correction 0.301992 Eh
Thermal correction to Energy 0.323241 Eh
Thermal correction to Enthalpy 0.324185 Eh
Thermal correction to Gibbs Free Energy 0.250061 Eh
Sum of electronic and zero-point Energies -1049.088493 Eh
Sum of electronic and thermal Energies -1049.067244 Eh
Sum of electronic and thermal Enthalpies -1049.066300 Eh
Sum of electronic and thermal Free Energies -1049.140424 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2552 -8.8797 0.0964 9.1621

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2951 -138.5996 -128.0542 -8.5408 -2.7947 -1.7548

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