GENERAL INFO

Title: 000180473
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109498
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: -1090.82898918 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0694 -2.2601 0.3379 3.8267

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8521 -146.5838 -137.4370 -10.3351 5.2092 7.8407

JOB |

Energies

Energy Value Units
SCF Done: -1090.82899748 Eh
Zero-point correction 0.363385 Eh
Thermal correction to Energy 0.383896 Eh
Thermal correction to Enthalpy 0.384840 Eh
Thermal correction to Gibbs Free Energy 0.315386 Eh
Sum of electronic and zero-point Energies -1090.465613 Eh
Sum of electronic and thermal Energies -1090.445102 Eh
Sum of electronic and thermal Enthalpies -1090.444158 Eh
Sum of electronic and thermal Free Energies -1090.513611 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1800 -2.1068 0.2958 3.8260

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8190 -145.9924 -136.6734 -11.6171 4.0582 7.1943

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