GENERAL INFO

Title: 000221961
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130340
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H11NO
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: -326.695468950 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6502 -2.4599 2.9649 3.9070

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.9717 -44.8122 -45.5657 1.3727 -2.0504 0.8661

JOB |

Energies

Energy Value Units
SCF Done: -326.695483386 Eh
Zero-point correction 0.156049 Eh
Thermal correction to Energy 0.165110 Eh
Thermal correction to Enthalpy 0.166055 Eh
Thermal correction to Gibbs Free Energy 0.122052 Eh
Sum of electronic and zero-point Energies -326.539435 Eh
Sum of electronic and thermal Energies -326.530373 Eh
Sum of electronic and thermal Enthalpies -326.529429 Eh
Sum of electronic and thermal Free Energies -326.573431 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6638 0.8456 -3.7561 3.9069

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.9250 -44.4050 -46.2946 -0.5042 2.3894 0.4968

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