GENERAL INFO

Title: 000134885
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70311
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -1052.76655509 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6767 -0.6600 4.7115 5.0444

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2057 -131.3744 -144.2738 -12.3965 -8.1221 7.2569

JOB |

Energies

Energy Value Units
SCF Done: -1052.76650632 Eh
Zero-point correction 0.354447 Eh
Thermal correction to Energy 0.376628 Eh
Thermal correction to Enthalpy 0.377572 Eh
Thermal correction to Gibbs Free Energy 0.300333 Eh
Sum of electronic and zero-point Energies -1052.412059 Eh
Sum of electronic and thermal Energies -1052.389878 Eh
Sum of electronic and thermal Enthalpies -1052.388934 Eh
Sum of electronic and thermal Free Energies -1052.466173 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7260 4.4803 -2.2016 5.0445

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9123 -140.5920 -136.9929 -9.9042 10.2387 0.1426

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