GENERAL INFO

Title: 000287076
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185141
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H17NO4
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: -1050.45024333 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3572 0.9780 -2.5308 3.0337

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3218 -124.9222 -139.7718 0.7860 -0.2790 3.6346

JOB |

Energies

Energy Value Units
SCF Done: -1050.45031988 Eh
Zero-point correction 0.311044 Eh
Thermal correction to Energy 0.332262 Eh
Thermal correction to Enthalpy 0.333206 Eh
Thermal correction to Gibbs Free Energy 0.257630 Eh
Sum of electronic and zero-point Energies -1050.139276 Eh
Sum of electronic and thermal Energies -1050.118058 Eh
Sum of electronic and thermal Enthalpies -1050.117114 Eh
Sum of electronic and thermal Free Energies -1050.192690 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7989 -0.5144 2.3874 3.0332

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9371 -124.6815 -138.6579 2.5395 5.8946 4.2647

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