GENERAL INFO

Title: 000094692
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61604
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 18 N 2 O 3
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: -764.200206390 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5035 -0.9530 -1.5187 3.9356

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1535 -101.0182 -102.8554 -1.1258 -3.3668 -9.9751

JOB |

Energies

Energy Value Units
SCF Done: -764.200157373 Eh
Zero-point correction 0.280593 Eh
Thermal correction to Energy 0.298509 Eh
Thermal correction to Enthalpy 0.299453 Eh
Thermal correction to Gibbs Free Energy 0.233909 Eh
Sum of electronic and zero-point Energies -763.919564 Eh
Sum of electronic and thermal Energies -763.901648 Eh
Sum of electronic and thermal Enthalpies -763.900704 Eh
Sum of electronic and thermal Free Energies -763.966249 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5014 -0.8988 -1.5554 3.9354

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1853 -95.1119 -108.9793 -1.0807 -3.1552 -7.0499

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