GENERAL INFO

Title: 000012332
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12843
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 13 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: -365.951987345 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2484 3.2717 -2.1642 3.9305

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.6532 -51.5380 -51.7265 9.1216 -6.7972 0.9107

JOB |

Energies

Energy Value Units
SCF Done: -365.951976640 Eh
Zero-point correction 0.184601 Eh
Thermal correction to Energy 0.194813 Eh
Thermal correction to Enthalpy 0.195757 Eh
Thermal correction to Gibbs Free Energy 0.147919 Eh
Sum of electronic and zero-point Energies -365.767375 Eh
Sum of electronic and thermal Energies -365.757163 Eh
Sum of electronic and thermal Enthalpies -365.756219 Eh
Sum of electronic and thermal Free Energies -365.804057 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2451 -3.8664 -0.6632 3.9306

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.7022 -52.5640 -50.6290 11.3428 2.8599 0.2409

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