GENERAL INFO

Title: 000099894
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63138
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 9 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: -362.513272897 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6613 -0.6415 -0.0015 0.9213

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.8025 -38.7844 -42.8066 -0.1651 -0.0042 -0.0082

JOB |

Energies

Energy Value Units
SCF Done: -362.513270118 Eh
Zero-point correction 0.130272 Eh
Thermal correction to Energy 0.139148 Eh
Thermal correction to Enthalpy 0.140092 Eh
Thermal correction to Gibbs Free Energy 0.096808 Eh
Sum of electronic and zero-point Energies -362.382998 Eh
Sum of electronic and thermal Energies -362.374122 Eh
Sum of electronic and thermal Enthalpies -362.373178 Eh
Sum of electronic and thermal Free Energies -362.416462 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6702 -0.6321 0.0022 0.9213

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.8464 -38.7733 -42.8066 0.1508 -0.0013 0.0008

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