GENERAL INFO

Title: 000088950
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56144
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: -936.270343274 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5406 -1.8884 -1.0180 3.3252

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9601 -118.0029 -122.1826 -8.9835 -5.9950 0.8299

JOB |

Energies

Energy Value Units
SCF Done: -936.270298289 Eh
Zero-point correction 0.293658 Eh
Thermal correction to Energy 0.312268 Eh
Thermal correction to Enthalpy 0.313212 Eh
Thermal correction to Gibbs Free Energy 0.244473 Eh
Sum of electronic and zero-point Energies -935.976640 Eh
Sum of electronic and thermal Energies -935.958030 Eh
Sum of electronic and thermal Enthalpies -935.957086 Eh
Sum of electronic and thermal Free Energies -936.025825 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6226 1.6844 1.1593 3.3255

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5949 -119.0176 -121.9094 6.7387 6.5697 0.8452

Report data Creative Commons License
This HTML file Creative Commons License