GENERAL INFO

Title: 000101603
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82567
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -648.580075130 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3250 1.4696 -0.5951 1.6185

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1885 -84.1527 -80.4300 -19.0934 12.9980 -0.1041

JOB |

Energies

Energy Value Units
SCF Done: -648.580055188 Eh
Zero-point correction 0.230056 Eh
Thermal correction to Energy 0.243275 Eh
Thermal correction to Enthalpy 0.244219 Eh
Thermal correction to Gibbs Free Energy 0.188803 Eh
Sum of electronic and zero-point Energies -648.349999 Eh
Sum of electronic and thermal Energies -648.336780 Eh
Sum of electronic and thermal Enthalpies -648.335836 Eh
Sum of electronic and thermal Free Energies -648.391252 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4304 1.4800 0.4945 1.6187

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3673 -87.2228 -80.2735 21.5280 11.4612 -0.2936

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