GENERAL INFO

Title: 000284257
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180115
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H17NO5
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: -1049.45939587 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7286 5.1752 -1.4807 10.2549

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7432 -137.2048 -132.7594 -12.5637 7.7753 4.2499

JOB |

Energies

Energy Value Units
SCF Done: -1049.45937604 Eh
Zero-point correction 0.302971 Eh
Thermal correction to Energy 0.324098 Eh
Thermal correction to Enthalpy 0.325042 Eh
Thermal correction to Gibbs Free Energy 0.249331 Eh
Sum of electronic and zero-point Energies -1049.156405 Eh
Sum of electronic and thermal Energies -1049.135278 Eh
Sum of electronic and thermal Enthalpies -1049.134334 Eh
Sum of electronic and thermal Free Energies -1049.210045 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.8223 -5.0864 1.2083 10.2550

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6806 -140.6843 -130.5242 -15.6505 2.8151 0.6410

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