GENERAL INFO

Title: 000029779
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22196
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: -443.247837154 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7593 3.9297 0.9660 4.4125

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.3771 -67.6620 -61.2778 -5.8104 0.2114 -2.3015

JOB |

Energies

Energy Value Units
SCF Done: -443.247842968 Eh
Zero-point correction 0.221215 Eh
Thermal correction to Energy 0.231609 Eh
Thermal correction to Enthalpy 0.232553 Eh
Thermal correction to Gibbs Free Energy 0.185399 Eh
Sum of electronic and zero-point Energies -443.026628 Eh
Sum of electronic and thermal Energies -443.016234 Eh
Sum of electronic and thermal Enthalpies -443.015290 Eh
Sum of electronic and thermal Free Energies -443.062444 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6380 -4.0110 0.8359 4.4125

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9847 -68.4497 -61.1186 -5.5309 -0.4947 2.0804

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