GENERAL INFO

Title: 000008270
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5491
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 21 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: -1015.63140578 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0571 -1.7414 0.9334 2.8523

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7386 -129.3722 -133.8237 9.8755 -3.7150 -10.0409

JOB |

Energies

Energy Value Units
SCF Done: -1015.63133868 Eh
Zero-point correction 0.358056 Eh
Thermal correction to Energy 0.378515 Eh
Thermal correction to Enthalpy 0.379459 Eh
Thermal correction to Gibbs Free Energy 0.309404 Eh
Sum of electronic and zero-point Energies -1015.273282 Eh
Sum of electronic and thermal Energies -1015.252824 Eh
Sum of electronic and thermal Enthalpies -1015.251880 Eh
Sum of electronic and thermal Free Energies -1015.321935 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3805 2.2079 1.1632 2.8520

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9456 -137.0020 -132.4429 6.7634 6.7421 8.1211

Report data Creative Commons License
This HTML file Creative Commons License