GENERAL INFO

Title: 000207748
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123358
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 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: -686.625372310 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1662 -4.8874 0.0920 5.0255

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1120 -89.7239 -92.5646 -7.1009 0.6720 1.2709

JOB |

Energies

Energy Value Units
SCF Done: -686.625433795 Eh
Zero-point correction 0.233006 Eh
Thermal correction to Energy 0.248745 Eh
Thermal correction to Enthalpy 0.249689 Eh
Thermal correction to Gibbs Free Energy 0.189183 Eh
Sum of electronic and zero-point Energies -686.392428 Eh
Sum of electronic and thermal Energies -686.376689 Eh
Sum of electronic and thermal Enthalpies -686.375744 Eh
Sum of electronic and thermal Free Energies -686.436251 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7165 -4.7237 -0.0427 5.0261

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2940 -87.4473 -92.5120 10.3581 -0.4702 -1.0412

Report data Creative Commons License
This HTML file Creative Commons License