GENERAL INFO

Title: 000201463
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119541
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 18 N 3 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -743.463498583 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.1798 -1.2169 -1.2163 15.2770

Quadrupole moment

XX YY ZZ XY XZ YZ
2.2231 -83.0608 -84.3226 25.3240 5.6752 6.7851

JOB |

Energies

Energy Value Units
SCF Done: -743.463498210 Eh
Zero-point correction 0.286287 Eh
Thermal correction to Energy 0.302944 Eh
Thermal correction to Enthalpy 0.303888 Eh
Thermal correction to Gibbs Free Energy 0.241033 Eh
Sum of electronic and zero-point Energies -743.177212 Eh
Sum of electronic and thermal Energies -743.160554 Eh
Sum of electronic and thermal Enthalpies -743.159610 Eh
Sum of electronic and thermal Free Energies -743.222466 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.6576 -3.2967 0.3046 13.0834

Quadrupole moment

XX YY ZZ XY XZ YZ
-7.3617 -80.7677 -89.9852 -14.3640 -15.9204 -0.5749

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