GENERAL INFO

Title: 000244779
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148956
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H19NO4
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: -975.478484769 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4707 0.1425 -1.8612 1.9250

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2887 -114.3827 -123.4438 -2.9105 5.9953 -8.9997

JOB |

Energies

Energy Value Units
SCF Done: -975.478455141 Eh
Zero-point correction 0.318577 Eh
Thermal correction to Energy 0.340292 Eh
Thermal correction to Enthalpy 0.341236 Eh
Thermal correction to Gibbs Free Energy 0.266111 Eh
Sum of electronic and zero-point Energies -975.159878 Eh
Sum of electronic and thermal Energies -975.138163 Eh
Sum of electronic and thermal Enthalpies -975.137219 Eh
Sum of electronic and thermal Free Energies -975.212344 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1714 0.0905 1.9142 1.9240

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1521 -109.3509 -124.6982 -6.8838 7.4776 1.8054

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