GENERAL INFO

Title: 000048447
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30339
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: -764.231133192 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3691 0.0548 -0.1984 1.3845

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0278 -106.7688 -100.8592 0.6137 -6.1280 -0.9116

JOB |

Energies

Energy Value Units
SCF Done: -764.231134824 Eh
Zero-point correction 0.282822 Eh
Thermal correction to Energy 0.300041 Eh
Thermal correction to Enthalpy 0.300985 Eh
Thermal correction to Gibbs Free Energy 0.237935 Eh
Sum of electronic and zero-point Energies -763.948313 Eh
Sum of electronic and thermal Energies -763.931094 Eh
Sum of electronic and thermal Enthalpies -763.930150 Eh
Sum of electronic and thermal Free Energies -763.993200 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3727 0.1517 0.0925 1.3841

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6419 -102.1376 -105.2729 -5.2749 -3.3830 2.8029

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