GENERAL INFO

Title: 000007902
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5738
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 11 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: -288.581147114 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2926 -1.1044 -0.4958 1.2454

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.3559 -37.7178 -40.5040 -3.8862 -4.8299 -0.6055

JOB |

Energies

Energy Value Units
SCF Done: -288.581138096 Eh
Zero-point correction 0.149565 Eh
Thermal correction to Energy 0.157847 Eh
Thermal correction to Enthalpy 0.158791 Eh
Thermal correction to Gibbs Free Energy 0.116971 Eh
Sum of electronic and zero-point Energies -288.431573 Eh
Sum of electronic and thermal Energies -288.423291 Eh
Sum of electronic and thermal Enthalpies -288.422347 Eh
Sum of electronic and thermal Free Energies -288.464167 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3023 1.0466 -0.6028 1.2451

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.1798 -37.4986 -40.9313 -3.5325 4.8963 0.3121

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