GENERAL INFO

Title: 000037215
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23354
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: -1049.38893935 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6750 1.4736 -0.6849 2.3337

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1188 -125.8899 -130.5893 6.4974 -4.4171 0.9218

JOB |

Energies

Energy Value Units
SCF Done: -1049.38893917 Eh
Zero-point correction 0.300756 Eh
Thermal correction to Energy 0.321303 Eh
Thermal correction to Enthalpy 0.322247 Eh
Thermal correction to Gibbs Free Energy 0.250028 Eh
Sum of electronic and zero-point Energies -1049.088184 Eh
Sum of electronic and thermal Energies -1049.067636 Eh
Sum of electronic and thermal Enthalpies -1049.066692 Eh
Sum of electronic and thermal Free Energies -1049.138911 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6501 -1.4897 0.7105 2.3338

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1620 -126.1009 -130.6978 -5.8258 4.0435 1.0327

Report data Creative Commons License
This HTML file Creative Commons License