GENERAL INFO

Title: 000265801
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166358
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H21NO4
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: -1052.74806984 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2032 0.2172 0.2598 6.2124

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.2450 -138.8045 -134.2933 -9.9038 -2.7112 -1.7255

JOB |

Energies

Energy Value Units
SCF Done: -1052.74804085 Eh
Zero-point correction 0.359735 Eh
Thermal correction to Energy 0.379354 Eh
Thermal correction to Enthalpy 0.380298 Eh
Thermal correction to Gibbs Free Energy 0.309016 Eh
Sum of electronic and zero-point Energies -1052.388306 Eh
Sum of electronic and thermal Energies -1052.368687 Eh
Sum of electronic and thermal Enthalpies -1052.367743 Eh
Sum of electronic and thermal Free Energies -1052.439025 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2036 -0.2506 0.2248 6.2128

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.5595 -139.2492 -133.8668 -10.0844 1.1856 0.9528

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