GENERAL INFO

Title: 000070781
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46787
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 N 1 O 1
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: -519.353791306 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0064 2.8497 0.0398 2.8500

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.2920 -70.6761 -77.8430 -4.5930 -0.2700 0.1161

JOB |

Energies

Energy Value Units
SCF Done: -519.353789387 Eh
Zero-point correction 0.228173 Eh
Thermal correction to Energy 0.241735 Eh
Thermal correction to Enthalpy 0.242679 Eh
Thermal correction to Gibbs Free Energy 0.188426 Eh
Sum of electronic and zero-point Energies -519.125616 Eh
Sum of electronic and thermal Energies -519.112054 Eh
Sum of electronic and thermal Enthalpies -519.111110 Eh
Sum of electronic and thermal Free Energies -519.165363 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -2.8500 0.0118 2.8500

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3118 -70.8149 -77.8459 -4.7532 0.1135 -0.0945

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