GENERAL INFO

Title: 000231103
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140351
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H23NO4
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: -1053.92582423 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0672 0.3170 0.3246 1.1597

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1648 -139.8302 -116.7685 3.3175 3.0202 0.9971

JOB |

Energies

Energy Value Units
SCF Done: -1053.92581229 Eh
Zero-point correction 0.375240 Eh
Thermal correction to Energy 0.399700 Eh
Thermal correction to Enthalpy 0.400644 Eh
Thermal correction to Gibbs Free Energy 0.320472 Eh
Sum of electronic and zero-point Energies -1053.550572 Eh
Sum of electronic and thermal Energies -1053.526112 Eh
Sum of electronic and thermal Enthalpies -1053.525168 Eh
Sum of electronic and thermal Free Energies -1053.605340 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7754 0.8383 0.1983 1.1590

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1953 -131.3477 -131.2949 7.3808 3.4575 9.2619

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