GENERAL INFO

Title: 000079124
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51613
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 5 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: -208.837286151 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9002 -1.1008 -0.4169 3.1299

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.7396 -23.1601 -25.1336 -0.6352 0.1682 -1.0317

JOB |

Energies

Energy Value Units
SCF Done: -208.837284437 Eh
Zero-point correction 0.070069 Eh
Thermal correction to Energy 0.075150 Eh
Thermal correction to Enthalpy 0.076094 Eh
Thermal correction to Gibbs Free Energy 0.042392 Eh
Sum of electronic and zero-point Energies -208.767215 Eh
Sum of electronic and thermal Energies -208.762134 Eh
Sum of electronic and thermal Enthalpies -208.761190 Eh
Sum of electronic and thermal Free Energies -208.794893 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8915 1.1510 -0.3333 3.1299

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.2254 -23.2655 -25.0819 -0.8190 -0.1588 1.0988

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