GENERAL INFO

Title: 000072379
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45901
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: -1014.67574650 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3626 -2.9300 -0.8060 3.8492

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5583 -130.9721 -131.1579 5.1384 1.3475 -0.4442

JOB |

Energies

Energy Value Units
SCF Done: -1014.67581159 Eh
Zero-point correction 0.349049 Eh
Thermal correction to Energy 0.370294 Eh
Thermal correction to Enthalpy 0.371238 Eh
Thermal correction to Gibbs Free Energy 0.299449 Eh
Sum of electronic and zero-point Energies -1014.326762 Eh
Sum of electronic and thermal Energies -1014.305518 Eh
Sum of electronic and thermal Enthalpies -1014.304573 Eh
Sum of electronic and thermal Free Energies -1014.376362 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4262 2.9122 0.6730 3.8497

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3504 -131.0605 -131.1202 -4.6091 -1.1462 -0.4640

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