GENERAL INFO

Title: 000093504
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65136
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 N 2 O 3
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: -954.453803008 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7676 -1.0106 4.0241 5.6044

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.9071 -114.7892 -128.3051 12.9786 2.5362 11.9976

JOB |

Energies

Energy Value Units
SCF Done: -954.453795481 Eh
Zero-point correction 0.311591 Eh
Thermal correction to Energy 0.331291 Eh
Thermal correction to Enthalpy 0.332236 Eh
Thermal correction to Gibbs Free Energy 0.263346 Eh
Sum of electronic and zero-point Energies -954.142205 Eh
Sum of electronic and thermal Energies -954.122504 Eh
Sum of electronic and thermal Enthalpies -954.121560 Eh
Sum of electronic and thermal Free Energies -954.190449 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8149 -0.0364 -4.1053 5.6043

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.2063 -110.2711 -129.1393 -3.7785 -1.6999 -11.9138

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