GENERAL INFO

Title: 000289574
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183301
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H19NO3
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: -900.306793521 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4073 2.7142 -5.6008 7.6263

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.2309 -117.9764 -121.9704 -5.5649 1.6146 -7.6884

JOB |

Energies

Energy Value Units
SCF Done: -900.306739630 Eh
Zero-point correction 0.317235 Eh
Thermal correction to Energy 0.335999 Eh
Thermal correction to Enthalpy 0.336943 Eh
Thermal correction to Gibbs Free Energy 0.268967 Eh
Sum of electronic and zero-point Energies -899.989504 Eh
Sum of electronic and thermal Energies -899.970741 Eh
Sum of electronic and thermal Enthalpies -899.969797 Eh
Sum of electronic and thermal Free Energies -900.037773 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9662 -2.8278 -5.0505 7.6268

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.3393 -114.8291 -124.3712 -2.3600 0.2986 6.9048

Report data Creative Commons License
This HTML file Creative Commons License