GENERAL INFO

Title: 000149600
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83052
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: -1127.69783182 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1702 -0.1485 0.3410 0.4090

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.6436 -116.6614 -148.6287 13.8319 7.6870 -3.2827

JOB |

Energies

Energy Value Units
SCF Done: -1127.69783292 Eh
Zero-point correction 0.346929 Eh
Thermal correction to Energy 0.368819 Eh
Thermal correction to Enthalpy 0.369763 Eh
Thermal correction to Gibbs Free Energy 0.296767 Eh
Sum of electronic and zero-point Energies -1127.350904 Eh
Sum of electronic and thermal Energies -1127.329014 Eh
Sum of electronic and thermal Enthalpies -1127.328070 Eh
Sum of electronic and thermal Free Energies -1127.401066 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1614 0.1467 0.3461 0.4091

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3732 -116.6240 -148.9632 13.7669 -7.0339 3.7952

Report data Creative Commons License
This HTML file Creative Commons License