GENERAL INFO

Title: 000100108
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82226
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 17 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: -1050.47258014 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6698 -0.1274 -2.1177 2.6998

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.1685 -120.8971 -122.6858 -0.8231 5.9409 0.6434

JOB |

Energies

Energy Value Units
SCF Done: -1050.47258579 Eh
Zero-point correction 0.312223 Eh
Thermal correction to Energy 0.332777 Eh
Thermal correction to Enthalpy 0.333722 Eh
Thermal correction to Gibbs Free Energy 0.258845 Eh
Sum of electronic and zero-point Energies -1050.160362 Eh
Sum of electronic and thermal Energies -1050.139808 Eh
Sum of electronic and thermal Enthalpies -1050.138864 Eh
Sum of electronic and thermal Free Energies -1050.213741 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6587 -0.0791 -2.1283 2.6995

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.2647 -121.2039 -122.7671 -2.8444 -5.5935 -1.1252

Report data Creative Commons License
This HTML file Creative Commons License