GENERAL INFO

Title: 000180775
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106550
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -443.135616302 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1367 1.3299 -0.4562 2.5578

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2368 -61.5960 -60.9035 -5.1981 -1.6019 0.4274

JOB |

Energies

Energy Value Units
SCF Done: -443.135624964 Eh
Zero-point correction 0.213292 Eh
Thermal correction to Energy 0.226536 Eh
Thermal correction to Enthalpy 0.227480 Eh
Thermal correction to Gibbs Free Energy 0.172374 Eh
Sum of electronic and zero-point Energies -442.922333 Eh
Sum of electronic and thermal Energies -442.909089 Eh
Sum of electronic and thermal Enthalpies -442.908145 Eh
Sum of electronic and thermal Free Energies -442.963251 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1155 1.0657 0.9645 2.5576

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1983 -61.4582 -61.3606 5.5600 0.6651 -0.6582

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