GENERAL INFO

Title: 000234428
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154179
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: -1053.94439582 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3884 -1.6727 0.4785 2.9549

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2900 -123.5445 -131.5694 -10.1439 -4.5878 -0.9370

JOB |

Energies

Energy Value Units
SCF Done: -1053.94439935 Eh
Zero-point correction 0.375179 Eh
Thermal correction to Energy 0.398765 Eh
Thermal correction to Enthalpy 0.399709 Eh
Thermal correction to Gibbs Free Energy 0.320532 Eh
Sum of electronic and zero-point Energies -1053.569220 Eh
Sum of electronic and thermal Energies -1053.545634 Eh
Sum of electronic and thermal Enthalpies -1053.544690 Eh
Sum of electronic and thermal Free Energies -1053.623867 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3965 1.5932 0.6680 2.9543

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9870 -123.7369 -131.2355 -10.4139 3.1241 2.1525

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