GENERAL INFO

Title: 000192816
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114433
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 18 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: -1105.74494991 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2711 0.6980 -1.8080 1.9569

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1520 -130.2640 -160.6020 -21.8642 -3.0956 2.6621

JOB |

Energies

Energy Value Units
SCF Done: -1105.74493923 Eh
Zero-point correction 0.328835 Eh
Thermal correction to Energy 0.350374 Eh
Thermal correction to Enthalpy 0.351318 Eh
Thermal correction to Gibbs Free Energy 0.274527 Eh
Sum of electronic and zero-point Energies -1105.416105 Eh
Sum of electronic and thermal Energies -1105.394565 Eh
Sum of electronic and thermal Enthalpies -1105.393621 Eh
Sum of electronic and thermal Free Energies -1105.470412 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2562 -1.8232 -0.6631 1.9569

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9960 -160.7836 -130.3474 -2.2706 21.8964 -1.9857

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