GENERAL INFO

Title: 000115380
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93850
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: -764.135642952 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4444 -5.4587 -0.7342 9.2604

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3461 -101.2355 -96.4633 -5.2677 4.1607 -3.7474

JOB |

Energies

Energy Value Units
SCF Done: -764.135629455 Eh
Zero-point correction 0.283698 Eh
Thermal correction to Energy 0.299589 Eh
Thermal correction to Enthalpy 0.300533 Eh
Thermal correction to Gibbs Free Energy 0.240131 Eh
Sum of electronic and zero-point Energies -763.851931 Eh
Sum of electronic and thermal Energies -763.836040 Eh
Sum of electronic and thermal Enthalpies -763.835096 Eh
Sum of electronic and thermal Free Energies -763.895498 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2165 -5.7602 0.7052 9.2604

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5342 -102.3710 -96.6615 5.5749 3.4789 4.2133

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