GENERAL INFO

Title: 000000363
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5120
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: -208.897655600 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8052 -2.3570 -0.5495 3.0193

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.7197 -22.3977 -25.0895 2.3740 -2.9521 -0.7343

JOB |

Energies

Energy Value Units
SCF Done: -208.897647644 Eh
Zero-point correction 0.071064 Eh
Thermal correction to Energy 0.076143 Eh
Thermal correction to Enthalpy 0.077087 Eh
Thermal correction to Gibbs Free Energy 0.043933 Eh
Sum of electronic and zero-point Energies -208.826584 Eh
Sum of electronic and thermal Energies -208.821505 Eh
Sum of electronic and thermal Enthalpies -208.820561 Eh
Sum of electronic and thermal Free Energies -208.853714 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7428 2.2617 0.9819 3.0194

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.3593 -22.3462 -25.2587 -3.1287 2.2311 -0.6782

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