GENERAL INFO

Title: 000094578
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61755
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 22 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: -1146.19592871 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8278 0.7777 -1.4482 3.2708

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7234 -136.2804 -149.4130 -2.5713 7.9245 -7.3532

JOB |

Energies

Energy Value Units
SCF Done: -1146.19595856 Eh
Zero-point correction 0.376946 Eh
Thermal correction to Energy 0.401631 Eh
Thermal correction to Enthalpy 0.402575 Eh
Thermal correction to Gibbs Free Energy 0.318179 Eh
Sum of electronic and zero-point Energies -1145.819013 Eh
Sum of electronic and thermal Energies -1145.794328 Eh
Sum of electronic and thermal Enthalpies -1145.793384 Eh
Sum of electronic and thermal Free Energies -1145.877779 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8981 -1.0963 -1.0495 3.2714

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5767 -131.8852 -152.9391 -7.5328 -4.3110 -0.7283

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