GENERAL INFO

Title: 000279064
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175672
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H21NO4
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: -976.677237389 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3852 0.7292 -0.0974 2.4960

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3443 -118.9846 -123.5620 10.3156 -3.3685 -0.7500

JOB |

Energies

Energy Value Units
SCF Done: -976.677261211 Eh
Zero-point correction 0.346697 Eh
Thermal correction to Energy 0.365690 Eh
Thermal correction to Enthalpy 0.366634 Eh
Thermal correction to Gibbs Free Energy 0.298623 Eh
Sum of electronic and zero-point Energies -976.330564 Eh
Sum of electronic and thermal Energies -976.311572 Eh
Sum of electronic and thermal Enthalpies -976.310627 Eh
Sum of electronic and thermal Free Energies -976.378638 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3825 0.7448 0.0084 2.4962

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1387 -118.7950 -123.7567 -10.5683 -2.5021 0.2802

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