GENERAL INFO

Title: 000087790
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56958
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 19 N 1 O 4
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: -823.233886408 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1690 -0.9030 0.1677 0.9339

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7026 -92.4757 -105.1949 -4.2656 -0.2325 5.2954

JOB |

Energies

Energy Value Units
SCF Done: -823.233881983 Eh
Zero-point correction 0.298758 Eh
Thermal correction to Energy 0.316962 Eh
Thermal correction to Enthalpy 0.317906 Eh
Thermal correction to Gibbs Free Energy 0.251042 Eh
Sum of electronic and zero-point Energies -822.935124 Eh
Sum of electronic and thermal Energies -822.916920 Eh
Sum of electronic and thermal Enthalpies -822.915976 Eh
Sum of electronic and thermal Free Energies -822.982840 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3607 -0.8591 0.0584 0.9335

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2290 -94.6764 -103.6274 1.8516 -0.4214 6.6942

Report data Creative Commons License
This HTML file Creative Commons License