GENERAL INFO

Title: 000283783
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178024
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H15NO2
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: -632.576230492 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0493 -1.2516 1.6157 2.0444

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3900 -77.8554 -88.3708 -0.7638 3.0931 0.1960

JOB |

Energies

Energy Value Units
SCF Done: -632.576222743 Eh
Zero-point correction 0.238000 Eh
Thermal correction to Energy 0.253521 Eh
Thermal correction to Enthalpy 0.254465 Eh
Thermal correction to Gibbs Free Energy 0.194347 Eh
Sum of electronic and zero-point Energies -632.338222 Eh
Sum of electronic and thermal Energies -632.322702 Eh
Sum of electronic and thermal Enthalpies -632.321758 Eh
Sum of electronic and thermal Free Energies -632.381876 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0142 1.5186 -1.3694 2.0449

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4714 -78.0050 -88.0820 1.6797 -2.5591 1.8516

Report data Creative Commons License
This HTML file Creative Commons License