GENERAL INFO

Title: 000270513
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172834
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: -1050.39176243 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4248 1.8993 -0.6687 2.0579

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3149 -123.6949 -141.1722 1.1764 1.2650 1.7566

JOB |

Energies

Energy Value Units
SCF Done: -1050.39176328 Eh
Zero-point correction 0.308636 Eh
Thermal correction to Energy 0.330329 Eh
Thermal correction to Enthalpy 0.331273 Eh
Thermal correction to Gibbs Free Energy 0.253553 Eh
Sum of electronic and zero-point Energies -1050.083128 Eh
Sum of electronic and thermal Energies -1050.061435 Eh
Sum of electronic and thermal Enthalpies -1050.060490 Eh
Sum of electronic and thermal Free Energies -1050.138210 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4369 1.8753 0.7262 2.0579

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1423 -123.4567 -141.2994 -0.8027 1.5661 -1.3249

Report data Creative Commons License
This HTML file Creative Commons License