GENERAL INFO

Title: 000112720
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87933
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: -362.569929647 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7066 2.5389 -0.6812 3.1341

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.2471 -47.3370 -40.6047 3.6320 2.5754 1.6115

JOB |

Energies

Energy Value Units
SCF Done: -362.569931815 Eh
Zero-point correction 0.131698 Eh
Thermal correction to Energy 0.140042 Eh
Thermal correction to Enthalpy 0.140986 Eh
Thermal correction to Gibbs Free Energy 0.098027 Eh
Sum of electronic and zero-point Energies -362.438233 Eh
Sum of electronic and thermal Energies -362.429890 Eh
Sum of electronic and thermal Enthalpies -362.428945 Eh
Sum of electronic and thermal Free Energies -362.471904 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6665 -2.5526 0.7278 3.1341

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.1883 -47.5320 -40.8667 -3.6387 -2.2343 1.8095

Report data Creative Commons License
This HTML file Creative Commons License