GENERAL INFO

Title: 000289428
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183417
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H17NO2
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: -785.947121803 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8936 0.3282 -0.0301 1.9220

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3351 -96.6040 -114.3045 -5.1395 -0.1060 -0.1735

JOB |

Energies

Energy Value Units
SCF Done: -785.947114102 Eh
Zero-point correction 0.284647 Eh
Thermal correction to Energy 0.302433 Eh
Thermal correction to Enthalpy 0.303377 Eh
Thermal correction to Gibbs Free Energy 0.236290 Eh
Sum of electronic and zero-point Energies -785.662467 Eh
Sum of electronic and thermal Energies -785.644681 Eh
Sum of electronic and thermal Enthalpies -785.643737 Eh
Sum of electronic and thermal Free Energies -785.710824 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8946 0.3187 0.0548 1.9220

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3559 -96.6541 -114.3137 4.9772 0.3210 0.0209

Report data Creative Commons License
This HTML file Creative Commons License