GENERAL INFO

Title: 000136874
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69240
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 11 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: -326.700198349 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6740 3.3225 1.6068 4.0526

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.8511 -45.4157 -44.0577 -4.5562 -2.9974 -0.4107

JOB |

Energies

Energy Value Units
SCF Done: -326.700218029 Eh
Zero-point correction 0.155599 Eh
Thermal correction to Energy 0.164661 Eh
Thermal correction to Enthalpy 0.165605 Eh
Thermal correction to Gibbs Free Energy 0.121622 Eh
Sum of electronic and zero-point Energies -326.544619 Eh
Sum of electronic and thermal Energies -326.535557 Eh
Sum of electronic and thermal Enthalpies -326.534613 Eh
Sum of electronic and thermal Free Energies -326.578596 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5314 -3.1655 2.0138 4.0523

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.5956 -45.5083 -44.8049 -4.3846 3.5280 1.0602

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