GENERAL INFO

Title: 000095277
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61159
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 18 N 2 O 2
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: -917.419194399 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1768 0.3408 -0.7278 4.2534

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0009 -121.2904 -124.9850 -8.7816 9.7662 -4.1494

JOB |

Energies

Energy Value Units
SCF Done: -917.419151248 Eh
Zero-point correction 0.313229 Eh
Thermal correction to Energy 0.332463 Eh
Thermal correction to Enthalpy 0.333407 Eh
Thermal correction to Gibbs Free Energy 0.262068 Eh
Sum of electronic and zero-point Energies -917.105922 Eh
Sum of electronic and thermal Energies -917.086688 Eh
Sum of electronic and thermal Enthalpies -917.085744 Eh
Sum of electronic and thermal Free Energies -917.157083 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2016 -0.5890 0.3024 4.2534

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3159 -117.6895 -127.5457 12.2447 -4.0664 -0.2046

Report data Creative Commons License
This HTML file Creative Commons License