GENERAL INFO

Title: 000065913
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39799
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 19 N 1 O 4
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: -1127.68566874 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1654 4.6033 -4.1050 6.1699

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.9446 -139.2329 -141.9810 -1.9533 -3.6705 2.1377

JOB |

Energies

Energy Value Units
SCF Done: -1127.68571820 Eh
Zero-point correction 0.341399 Eh
Thermal correction to Energy 0.365778 Eh
Thermal correction to Enthalpy 0.366722 Eh
Thermal correction to Gibbs Free Energy 0.284261 Eh
Sum of electronic and zero-point Energies -1127.344319 Eh
Sum of electronic and thermal Energies -1127.319940 Eh
Sum of electronic and thermal Enthalpies -1127.318996 Eh
Sum of electronic and thermal Free Energies -1127.401457 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2283 4.2202 4.3304 6.1702

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.9471 -138.2235 -143.8347 3.0868 -2.3324 -2.5747

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