GENERAL INFO

Title: 000026140
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17193
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: -861.298279467 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2924 0.8053 1.5842 2.1973

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1394 -109.6584 -103.9288 3.8185 -12.4971 -2.6123

JOB |

Energies

Energy Value Units
SCF Done: -861.298253469 Eh
Zero-point correction 0.304969 Eh
Thermal correction to Energy 0.323211 Eh
Thermal correction to Enthalpy 0.324155 Eh
Thermal correction to Gibbs Free Energy 0.256115 Eh
Sum of electronic and zero-point Energies -860.993284 Eh
Sum of electronic and thermal Energies -860.975043 Eh
Sum of electronic and thermal Enthalpies -860.974099 Eh
Sum of electronic and thermal Free Energies -861.042138 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3407 -0.9481 1.4596 2.1970

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6356 -110.0307 -104.6032 2.9286 12.5235 1.8306

Report data Creative Commons License
This HTML file Creative Commons License