GENERAL INFO

Title: 000230445
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140803
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H19NO4
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: -1127.72707497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9121 0.2412 0.5104 1.0726

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2247 -136.0615 -141.9459 -6.6996 3.5298 -1.7006

JOB |

Energies

Energy Value Units
SCF Done: -1127.72706292 Eh
Zero-point correction 0.344101 Eh
Thermal correction to Energy 0.367400 Eh
Thermal correction to Enthalpy 0.368344 Eh
Thermal correction to Gibbs Free Energy 0.289009 Eh
Sum of electronic and zero-point Energies -1127.382962 Eh
Sum of electronic and thermal Energies -1127.359663 Eh
Sum of electronic and thermal Enthalpies -1127.358719 Eh
Sum of electronic and thermal Free Energies -1127.438054 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9167 0.1753 0.5273 1.0720

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2360 -135.8826 -142.5286 -7.0797 2.0933 -0.6452

Report data Creative Commons License
This HTML file Creative Commons License