GENERAL INFO

Title: 000113349
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87642
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 N 2 O 1
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: -611.441837416 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8875 -0.6997 -1.6769 4.2912

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8047 -89.1906 -83.9450 1.8303 0.0830 5.3110

JOB |

Energies

Energy Value Units
SCF Done: -611.441808592 Eh
Zero-point correction 0.229516 Eh
Thermal correction to Energy 0.243652 Eh
Thermal correction to Enthalpy 0.244596 Eh
Thermal correction to Gibbs Free Energy 0.186847 Eh
Sum of electronic and zero-point Energies -611.212293 Eh
Sum of electronic and thermal Energies -611.198157 Eh
Sum of electronic and thermal Enthalpies -611.197213 Eh
Sum of electronic and thermal Free Energies -611.254961 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7892 1.2057 1.6134 4.2913

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1663 -90.0023 -84.1253 -4.0414 -0.4732 5.1808

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