GENERAL INFO

Title: 000041026
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27681
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -481.170446827 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1758 -0.9131 0.8140 1.2358

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7376 -64.9050 -64.6326 -0.0800 -0.7350 -2.8853

JOB |

Energies

Energy Value Units
SCF Done: -481.170432674 Eh
Zero-point correction 0.221038 Eh
Thermal correction to Energy 0.233629 Eh
Thermal correction to Enthalpy 0.234573 Eh
Thermal correction to Gibbs Free Energy 0.181876 Eh
Sum of electronic and zero-point Energies -480.949395 Eh
Sum of electronic and thermal Energies -480.936804 Eh
Sum of electronic and thermal Enthalpies -480.935860 Eh
Sum of electronic and thermal Free Energies -480.988556 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1438 -1.2270 0.0291 1.2357

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6974 -61.9320 -67.6705 -0.1931 0.1475 -1.0076

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