GENERAL INFO

Title: 000148226
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80376
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 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: -687.884005468 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7103 4.0014 -0.0145 6.1805

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0279 -86.1334 -89.3915 -1.3939 0.0260 0.0076

JOB |

Energies

Energy Value Units
SCF Done: -687.884006103 Eh
Zero-point correction 0.260218 Eh
Thermal correction to Energy 0.273922 Eh
Thermal correction to Enthalpy 0.274867 Eh
Thermal correction to Gibbs Free Energy 0.219837 Eh
Sum of electronic and zero-point Energies -687.623789 Eh
Sum of electronic and thermal Energies -687.610084 Eh
Sum of electronic and thermal Enthalpies -687.609140 Eh
Sum of electronic and thermal Free Energies -687.664169 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7065 4.0059 -0.0003 6.1805

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8400 -86.3116 -89.3915 -1.8667 0.0030 0.0128

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