GENERAL INFO

Title: 000164785
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104135
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: -443.263554248 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3100 3.6566 0.9933 3.8017

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9952 -66.9890 -57.7386 5.8551 4.3443 1.3943

JOB |

Energies

Energy Value Units
SCF Done: -443.263449303 Eh
Zero-point correction 0.220911 Eh
Thermal correction to Energy 0.231253 Eh
Thermal correction to Enthalpy 0.232197 Eh
Thermal correction to Gibbs Free Energy 0.185786 Eh
Sum of electronic and zero-point Energies -443.042538 Eh
Sum of electronic and thermal Energies -443.032196 Eh
Sum of electronic and thermal Enthalpies -443.031252 Eh
Sum of electronic and thermal Free Energies -443.077663 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5514 3.2839 1.8346 3.8018

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9232 -60.1582 -63.7884 -7.1166 -1.2607 -4.6375

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