GENERAL INFO

Title: 000044984
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28444
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 15 N 1 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -556.356559144 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3115 -1.5264 -0.8367 2.1794

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4278 -86.3458 -67.6250 2.7276 2.5591 3.2690

JOB |

Energies

Energy Value Units
SCF Done: -556.356547722 Eh
Zero-point correction 0.223126 Eh
Thermal correction to Energy 0.238111 Eh
Thermal correction to Enthalpy 0.239055 Eh
Thermal correction to Gibbs Free Energy 0.178212 Eh
Sum of electronic and zero-point Energies -556.133421 Eh
Sum of electronic and thermal Energies -556.118437 Eh
Sum of electronic and thermal Enthalpies -556.117493 Eh
Sum of electronic and thermal Free Energies -556.178336 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3137 -1.4580 0.9481 2.1795

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2704 -87.0666 -67.2909 -2.1719 2.7466 -2.0860

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