GENERAL INFO

Title: 000069236
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42493
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 11 N 1 O 2
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: -401.823721234 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2615 1.3475 -1.2624 2.2362

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.0921 -52.9096 -48.5473 -2.0033 4.7175 0.6987

JOB |

Energies

Energy Value Units
SCF Done: -401.823698108 Eh
Zero-point correction 0.159433 Eh
Thermal correction to Energy 0.169722 Eh
Thermal correction to Enthalpy 0.170666 Eh
Thermal correction to Gibbs Free Energy 0.123418 Eh
Sum of electronic and zero-point Energies -401.664265 Eh
Sum of electronic and thermal Energies -401.653976 Eh
Sum of electronic and thermal Enthalpies -401.653032 Eh
Sum of electronic and thermal Free Energies -401.700280 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2248 1.2435 1.3980 2.2362

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.9087 -52.9106 -49.0206 1.5306 4.7725 -1.2703

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