GENERAL INFO

Title: 000290072
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182879
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: -975.485926930 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0823 -0.1627 1.2639 1.2770

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9789 -109.2209 -129.9522 -2.2216 8.7302 2.2396

JOB |

Energies

Energy Value Units
SCF Done: -975.485914358 Eh
Zero-point correction 0.319682 Eh
Thermal correction to Energy 0.340899 Eh
Thermal correction to Enthalpy 0.341843 Eh
Thermal correction to Gibbs Free Energy 0.268106 Eh
Sum of electronic and zero-point Energies -975.166232 Eh
Sum of electronic and thermal Energies -975.145015 Eh
Sum of electronic and thermal Enthalpies -975.144071 Eh
Sum of electronic and thermal Free Energies -975.217809 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1369 -0.1751 -1.2575 1.2770

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7707 -109.2152 -129.0107 2.3875 9.4438 -2.2231

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