GENERAL INFO

Title: 000135184
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69122
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 21 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: -1014.76183504 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4202 -1.3119 -2.1251 2.8730

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3659 -117.1675 -137.5187 5.1299 2.0124 1.9220

JOB |

Energies

Energy Value Units
SCF Done: -1014.76182765 Eh
Zero-point correction 0.351872 Eh
Thermal correction to Energy 0.372608 Eh
Thermal correction to Enthalpy 0.373552 Eh
Thermal correction to Gibbs Free Energy 0.300450 Eh
Sum of electronic and zero-point Energies -1014.409956 Eh
Sum of electronic and thermal Energies -1014.389220 Eh
Sum of electronic and thermal Enthalpies -1014.388276 Eh
Sum of electronic and thermal Free Energies -1014.461377 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2808 1.4611 2.1161 2.8729

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8680 -118.2694 -137.3862 -3.7246 -2.8713 1.6901

Report data Creative Commons License
This HTML file Creative Commons License