GENERAL INFO

Title: 000133323
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68427
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 21 N 1 O 4
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: -1090.85036457 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2147 3.9670 1.7123 5.3854

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.0791 -119.2931 -145.3901 4.7606 1.5439 -1.5021

JOB |

Energies

Energy Value Units
SCF Done: -1090.85036320 Eh
Zero-point correction 0.362939 Eh
Thermal correction to Energy 0.384853 Eh
Thermal correction to Enthalpy 0.385797 Eh
Thermal correction to Gibbs Free Energy 0.313255 Eh
Sum of electronic and zero-point Energies -1090.487424 Eh
Sum of electronic and thermal Energies -1090.465510 Eh
Sum of electronic and thermal Enthalpies -1090.464566 Eh
Sum of electronic and thermal Free Energies -1090.537108 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6415 3.6879 1.4616 5.3850

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3943 -118.4509 -144.9999 4.0391 2.8721 -1.0208

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