GENERAL INFO

Title: 000217448
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133734
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H18NO
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: -520.873044477 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1739 -1.3488 -1.0804 8.3546

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.2639 -61.7090 -66.8105 0.6189 0.0069 -0.1437

JOB |

Energies

Energy Value Units
SCF Done: -520.873024574 Eh
Zero-point correction 0.266076 Eh
Thermal correction to Energy 0.279492 Eh
Thermal correction to Enthalpy 0.280436 Eh
Thermal correction to Gibbs Free Energy 0.224770 Eh
Sum of electronic and zero-point Energies -520.606949 Eh
Sum of electronic and thermal Energies -520.593532 Eh
Sum of electronic and thermal Enthalpies -520.592588 Eh
Sum of electronic and thermal Free Energies -520.648255 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0977 1.4586 0.8751 7.2986

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.6954 -62.0453 -66.4833 0.0525 -0.1335 -1.2247

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