GENERAL INFO

Title: 000299828
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187804
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H23NO3
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: -978.793150491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3028 -0.2883 -2.2257 3.2156

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.0974 -130.3861 -126.3760 12.5256 3.4252 -1.5030

JOB |

Energies

Energy Value Units
SCF Done: -978.793085935 Eh
Zero-point correction 0.371525 Eh
Thermal correction to Energy 0.394534 Eh
Thermal correction to Enthalpy 0.395478 Eh
Thermal correction to Gibbs Free Energy 0.313967 Eh
Sum of electronic and zero-point Energies -978.421561 Eh
Sum of electronic and thermal Energies -978.398552 Eh
Sum of electronic and thermal Enthalpies -978.397608 Eh
Sum of electronic and thermal Free Energies -978.479119 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3059 -0.7723 -2.1051 3.2164

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.0697 -127.6943 -127.7782 9.8264 -7.7597 2.1151

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