GENERAL INFO

Title: 000261273
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169303
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: -326.616246305 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8061 0.5384 0.6633 1.1746

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.8486 -45.5829 -41.6498 -3.7855 1.9952 2.5668

JOB |

Energies

Energy Value Units
SCF Done: -326.616236224 Eh
Zero-point correction 0.154863 Eh
Thermal correction to Energy 0.164231 Eh
Thermal correction to Enthalpy 0.165176 Eh
Thermal correction to Gibbs Free Energy 0.120023 Eh
Sum of electronic and zero-point Energies -326.461373 Eh
Sum of electronic and thermal Energies -326.452005 Eh
Sum of electronic and thermal Enthalpies -326.451061 Eh
Sum of electronic and thermal Free Energies -326.496213 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8063 0.7538 -0.4014 1.1745

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.9784 -43.2137 -44.1269 2.7921 3.1796 -3.1705

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