GENERAL INFO

Title: 000234764
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137949
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: -977.696115486 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1083 0.1249 0.0416 3.1111

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4808 -130.5064 -136.2444 -2.4465 5.1355 -5.5717

JOB |

Energies

Energy Value Units
SCF Done: -977.696097692 Eh
Zero-point correction 0.355144 Eh
Thermal correction to Energy 0.374427 Eh
Thermal correction to Enthalpy 0.375372 Eh
Thermal correction to Gibbs Free Energy 0.306004 Eh
Sum of electronic and zero-point Energies -977.340954 Eh
Sum of electronic and thermal Energies -977.321670 Eh
Sum of electronic and thermal Enthalpies -977.320726 Eh
Sum of electronic and thermal Free Energies -977.390094 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0667 0.3165 0.4144 3.1107

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8306 -132.2766 -135.0614 -3.8400 1.8003 -6.0892

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