GENERAL INFO

Title: 000041372
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27489
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 20 N 2 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: -1144.94697097 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0920 0.1876 -1.1530 2.3961

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7155 -132.7317 -145.9903 4.8801 10.7772 -1.6993

JOB |

Energies

Energy Value Units
SCF Done: -1144.94699518 Eh
Zero-point correction 0.354663 Eh
Thermal correction to Energy 0.378427 Eh
Thermal correction to Enthalpy 0.379372 Eh
Thermal correction to Gibbs Free Energy 0.298648 Eh
Sum of electronic and zero-point Energies -1144.592332 Eh
Sum of electronic and thermal Energies -1144.568568 Eh
Sum of electronic and thermal Enthalpies -1144.567624 Eh
Sum of electronic and thermal Free Energies -1144.648348 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1045 -0.0427 1.1443 2.3958

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5028 -132.6701 -146.0108 -5.7775 -10.3058 -2.3148

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