GENERAL INFO

Title: 000170560
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102340
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: -687.806361735 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5120 0.4743 3.4277 3.4980

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6582 -91.6761 -93.0018 0.1725 10.8873 -0.1510

JOB |

Energies

Energy Value Units
SCF Done: -687.806371770 Eh
Zero-point correction 0.255124 Eh
Thermal correction to Energy 0.270034 Eh
Thermal correction to Enthalpy 0.270978 Eh
Thermal correction to Gibbs Free Energy 0.212802 Eh
Sum of electronic and zero-point Energies -687.551248 Eh
Sum of electronic and thermal Energies -687.536338 Eh
Sum of electronic and thermal Enthalpies -687.535393 Eh
Sum of electronic and thermal Free Energies -687.593570 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7574 -0.8903 -3.2970 3.4980

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3955 -91.7709 -94.9970 -1.1719 -9.3046 -0.6594

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