GENERAL INFO

Title: 000095309
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61071
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 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: -327.853145741 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0414 -1.3055 -0.2957 1.3392

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.1000 -43.5085 -47.2386 -6.6240 5.7739 -1.4290

JOB |

Energies

Energy Value Units
SCF Done: -327.853145344 Eh
Zero-point correction 0.178468 Eh
Thermal correction to Energy 0.188067 Eh
Thermal correction to Enthalpy 0.189011 Eh
Thermal correction to Gibbs Free Energy 0.144111 Eh
Sum of electronic and zero-point Energies -327.674677 Eh
Sum of electronic and thermal Energies -327.665079 Eh
Sum of electronic and thermal Enthalpies -327.664134 Eh
Sum of electronic and thermal Free Energies -327.709034 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0427 -1.2909 -0.3538 1.3392

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.9854 -43.4174 -47.4637 -6.8750 5.4087 -1.2053

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