GENERAL INFO

Title: 000099552
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63432
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -936.259720453 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2808 -1.9817 0.3859 2.0384

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5488 -119.9278 -111.8665 0.2477 -13.0436 2.8443

JOB |

Energies

Energy Value Units
SCF Done: -936.259716066 Eh
Zero-point correction 0.288112 Eh
Thermal correction to Energy 0.309060 Eh
Thermal correction to Enthalpy 0.310004 Eh
Thermal correction to Gibbs Free Energy 0.235828 Eh
Sum of electronic and zero-point Energies -935.971604 Eh
Sum of electronic and thermal Energies -935.950656 Eh
Sum of electronic and thermal Enthalpies -935.949712 Eh
Sum of electronic and thermal Free Energies -936.023888 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4081 1.9626 -0.3700 2.0384

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7871 -121.2399 -108.7216 -0.5716 11.7560 2.4746

Report data Creative Commons License
This HTML file Creative Commons License