GENERAL INFO

Title: 000099453
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63470
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: -288.557922834 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3122 0.2989 0.0622 0.4366

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.9427 -36.8540 -39.7433 -0.8051 2.5516 -2.2064

JOB |

Energies

Energy Value Units
SCF Done: -288.557918643 Eh
Zero-point correction 0.149633 Eh
Thermal correction to Energy 0.157870 Eh
Thermal correction to Enthalpy 0.158814 Eh
Thermal correction to Gibbs Free Energy 0.116805 Eh
Sum of electronic and zero-point Energies -288.408285 Eh
Sum of electronic and thermal Energies -288.400049 Eh
Sum of electronic and thermal Enthalpies -288.399104 Eh
Sum of electronic and thermal Free Energies -288.441114 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3268 -0.2353 0.1688 0.4367

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.8566 -35.9019 -40.7863 -1.6301 -2.1599 0.4047

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