GENERAL INFO

Title: 000037074
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23432
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -861.284194910 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2963 -3.6600 -0.6280 3.7252

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5356 -111.1632 -109.3517 -1.5498 -3.7601 -1.6242

JOB |

Energies

Energy Value Units
SCF Done: -861.284177172 Eh
Zero-point correction 0.301601 Eh
Thermal correction to Energy 0.321495 Eh
Thermal correction to Enthalpy 0.322439 Eh
Thermal correction to Gibbs Free Energy 0.248711 Eh
Sum of electronic and zero-point Energies -860.982576 Eh
Sum of electronic and thermal Energies -860.962682 Eh
Sum of electronic and thermal Enthalpies -860.961738 Eh
Sum of electronic and thermal Free Energies -861.035467 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2992 3.6105 0.8683 3.7255

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3948 -111.2230 -109.8176 0.8161 3.4795 -2.1716

Report data Creative Commons License
This HTML file Creative Commons License