GENERAL INFO

Title: 000012639
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10743
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 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: -400.580676627 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3510 1.3768 -2.4014 2.7903

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.3512 -51.9230 -50.1447 1.5439 -1.4732 3.1194

JOB |

Energies

Energy Value Units
SCF Done: -400.580657118 Eh
Zero-point correction 0.137350 Eh
Thermal correction to Energy 0.146366 Eh
Thermal correction to Enthalpy 0.147310 Eh
Thermal correction to Gibbs Free Energy 0.102434 Eh
Sum of electronic and zero-point Energies -400.443307 Eh
Sum of electronic and thermal Energies -400.434291 Eh
Sum of electronic and thermal Enthalpies -400.433347 Eh
Sum of electronic and thermal Free Energies -400.478223 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2132 -2.5189 1.1814 2.7903

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.5358 -53.3058 -47.4063 -2.9445 1.0232 -0.4724

Report data Creative Commons License
This HTML file Creative Commons License