GENERAL INFO

Title: 000288978
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180838
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H21NO3
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: -977.706536653 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7017 -0.5436 -2.7951 4.6702

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1553 -117.3552 -126.9006 -1.5920 -2.0526 0.3639

JOB |

Energies

Energy Value Units
SCF Done: -977.706494596 Eh
Zero-point correction 0.354420 Eh
Thermal correction to Energy 0.374475 Eh
Thermal correction to Enthalpy 0.375419 Eh
Thermal correction to Gibbs Free Energy 0.305264 Eh
Sum of electronic and zero-point Energies -977.352075 Eh
Sum of electronic and thermal Energies -977.332020 Eh
Sum of electronic and thermal Enthalpies -977.331075 Eh
Sum of electronic and thermal Free Energies -977.401231 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7549 1.5332 2.3151 4.6701

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8249 -118.1880 -126.6035 2.6557 1.0684 -3.1123

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