GENERAL INFO

Title: 000240796
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148398
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H7NO
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: -324.224498320 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7732 -3.0725 2.0025 3.7481

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.4080 -43.1500 -40.9837 -4.5094 2.8337 1.4833

JOB |

Energies

Energy Value Units
SCF Done: -324.224510591 Eh
Zero-point correction 0.109206 Eh
Thermal correction to Energy 0.117440 Eh
Thermal correction to Enthalpy 0.118385 Eh
Thermal correction to Gibbs Free Energy 0.075742 Eh
Sum of electronic and zero-point Energies -324.115305 Eh
Sum of electronic and thermal Energies -324.107070 Eh
Sum of electronic and thermal Enthalpies -324.106126 Eh
Sum of electronic and thermal Free Energies -324.148769 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9155 -3.3068 1.5084 3.7481

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.5752 -42.7567 -41.4290 4.5513 -2.2474 1.8342

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