GENERAL INFO

Title: 000181152
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106331
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: -443.228612598 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9411 -0.4539 3.5426 3.6935

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.3919 -62.3694 -60.8620 1.4305 -8.9690 -1.6495

JOB |

Energies

Energy Value Units
SCF Done: -443.228632679 Eh
Zero-point correction 0.216188 Eh
Thermal correction to Energy 0.228501 Eh
Thermal correction to Enthalpy 0.229445 Eh
Thermal correction to Gibbs Free Energy 0.179242 Eh
Sum of electronic and zero-point Energies -443.012445 Eh
Sum of electronic and thermal Energies -443.000132 Eh
Sum of electronic and thermal Enthalpies -442.999187 Eh
Sum of electronic and thermal Free Energies -443.049391 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7782 -0.0029 -3.6103 3.6932

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.6087 -62.8112 -60.3597 -0.0055 -9.0964 -0.0080

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