GENERAL INFO

Title: 000243721
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147484
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: -977.699021224 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3752 -3.7830 -2.6743 4.6480

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2560 -143.2147 -126.2179 13.8224 9.0350 0.0891

JOB |

Energies

Energy Value Units
SCF Done: -977.699011759 Eh
Zero-point correction 0.352457 Eh
Thermal correction to Energy 0.373631 Eh
Thermal correction to Enthalpy 0.374575 Eh
Thermal correction to Gibbs Free Energy 0.299940 Eh
Sum of electronic and zero-point Energies -977.346555 Eh
Sum of electronic and thermal Energies -977.325381 Eh
Sum of electronic and thermal Enthalpies -977.324437 Eh
Sum of electronic and thermal Free Energies -977.399071 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3856 -4.6173 -0.3671 4.6479

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1178 -137.8105 -130.8022 15.2233 0.2644 7.0564

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