GENERAL INFO

Title: 000281969
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191601
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H15NO
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: -481.264770095 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4391 -0.2555 3.4481 6.4450

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6324 -69.2274 -67.8442 4.5772 2.3474 5.0071

JOB |

Energies

Energy Value Units
SCF Done: -481.264774001 Eh
Zero-point correction 0.220476 Eh
Thermal correction to Energy 0.234141 Eh
Thermal correction to Enthalpy 0.235085 Eh
Thermal correction to Gibbs Free Energy 0.179595 Eh
Sum of electronic and zero-point Energies -481.044298 Eh
Sum of electronic and thermal Energies -481.030633 Eh
Sum of electronic and thermal Enthalpies -481.029689 Eh
Sum of electronic and thermal Free Energies -481.085179 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5398 -0.1308 -3.2912 6.4450

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4267 -68.4473 -68.4895 -4.1161 1.9678 -5.2912

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