GENERAL INFO

Title: 000004840
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4668
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 19 N 1 O 3
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: -938.380083824 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9673 -4.0643 0.2912 4.1880

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3303 -121.6885 -126.9355 10.8071 -1.1847 -1.9726

JOB |

Energies

Energy Value Units
SCF Done: -938.380082164 Eh
Zero-point correction 0.324339 Eh
Thermal correction to Energy 0.342785 Eh
Thermal correction to Enthalpy 0.343729 Eh
Thermal correction to Gibbs Free Energy 0.274073 Eh
Sum of electronic and zero-point Energies -938.055743 Eh
Sum of electronic and thermal Energies -938.037297 Eh
Sum of electronic and thermal Enthalpies -938.036353 Eh
Sum of electronic and thermal Free Energies -938.106010 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9542 4.0772 -0.0709 4.1880

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0477 -121.9283 -127.0774 -10.2624 1.1231 -2.1731

Report data Creative Commons License
This HTML file Creative Commons License