GENERAL INFO

Title: 000049290
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29836
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: -764.239146610 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9389 -0.6636 0.0753 1.1522

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7738 -103.5286 -106.3692 4.2554 -0.3648 -0.2745

JOB |

Energies

Energy Value Units
SCF Done: -764.239084261 Eh
Zero-point correction 0.282697 Eh
Thermal correction to Energy 0.299408 Eh
Thermal correction to Enthalpy 0.300352 Eh
Thermal correction to Gibbs Free Energy 0.236686 Eh
Sum of electronic and zero-point Energies -763.956387 Eh
Sum of electronic and thermal Energies -763.939677 Eh
Sum of electronic and thermal Enthalpies -763.938732 Eh
Sum of electronic and thermal Free Energies -764.002399 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8907 -0.7306 0.0014 1.1520

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4915 -104.1033 -106.3933 -3.8286 0.1187 -0.0388

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