GENERAL INFO

Title: 000076094
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47514
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: -519.323549818 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2348 0.4681 0.5602 0.7669

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2080 -63.4898 -76.2896 3.6403 4.6769 -4.2641

JOB |

Energies

Energy Value Units
SCF Done: -519.323552457 Eh
Zero-point correction 0.229253 Eh
Thermal correction to Energy 0.241616 Eh
Thermal correction to Enthalpy 0.242560 Eh
Thermal correction to Gibbs Free Energy 0.189876 Eh
Sum of electronic and zero-point Energies -519.094299 Eh
Sum of electronic and thermal Energies -519.081937 Eh
Sum of electronic and thermal Enthalpies -519.080993 Eh
Sum of electronic and thermal Free Energies -519.133676 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2354 0.4497 -0.5749 0.7669

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1604 -63.2120 -76.5541 -3.4006 4.7339 3.8425

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