GENERAL INFO

Title: 000008113
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5541
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 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: -363.724209279 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5621 1.1273 2.0087 2.7831

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.9921 -43.3102 -42.3485 8.9384 -7.2261 0.1524

JOB |

Energies

Energy Value Units
SCF Done: -363.724203097 Eh
Zero-point correction 0.154755 Eh
Thermal correction to Energy 0.164160 Eh
Thermal correction to Enthalpy 0.165105 Eh
Thermal correction to Gibbs Free Energy 0.119948 Eh
Sum of electronic and zero-point Energies -363.569448 Eh
Sum of electronic and thermal Energies -363.560043 Eh
Sum of electronic and thermal Enthalpies -363.559099 Eh
Sum of electronic and thermal Free Energies -363.604255 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5665 1.1494 1.9927 2.7831

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.8423 -43.4724 -42.5505 8.8286 -7.4914 0.2024

Report data Creative Commons License
This HTML file Creative Commons License