GENERAL INFO

Title: 000078361
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53164
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -367.097871876 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2362 1.3538 0.3121 1.4092

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.3030 -52.3194 -51.9926 6.7933 -2.1881 1.8234

JOB |

Energies

Energy Value Units
SCF Done: -367.097861554 Eh
Zero-point correction 0.204884 Eh
Thermal correction to Energy 0.215942 Eh
Thermal correction to Enthalpy 0.216886 Eh
Thermal correction to Gibbs Free Energy 0.168570 Eh
Sum of electronic and zero-point Energies -366.892977 Eh
Sum of electronic and thermal Energies -366.881920 Eh
Sum of electronic and thermal Enthalpies -366.880975 Eh
Sum of electronic and thermal Free Energies -366.929291 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1822 1.3054 -0.4993 1.4095

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.7223 -53.3325 -51.5183 -6.7415 -1.1591 -1.7184

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