GENERAL INFO

Title: 000061281
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44929
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 9 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: -325.479002650 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5670 -1.4189 -0.5582 3.8792

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.9269 -41.9122 -41.8500 -2.2802 -1.2587 0.0341

JOB |

Energies

Energy Value Units
SCF Done: -325.479001772 Eh
Zero-point correction 0.132858 Eh
Thermal correction to Energy 0.141445 Eh
Thermal correction to Enthalpy 0.142389 Eh
Thermal correction to Gibbs Free Energy 0.099053 Eh
Sum of electronic and zero-point Energies -325.346144 Eh
Sum of electronic and thermal Energies -325.337557 Eh
Sum of electronic and thermal Enthalpies -325.336612 Eh
Sum of electronic and thermal Free Energies -325.379948 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7195 -1.0088 0.4438 3.8793

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.2462 -41.4958 -41.7261 0.8580 -0.7304 -0.2536

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