GENERAL INFO

Title: 000115679
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93762
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 20 N 2 O 2
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: -994.689434003 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9480 -1.7684 0.0192 3.4378

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8578 -133.2791 -127.3938 2.1084 -5.2806 -0.5946

JOB |

Energies

Energy Value Units
SCF Done: -994.689392793 Eh
Zero-point correction 0.347835 Eh
Thermal correction to Energy 0.368355 Eh
Thermal correction to Enthalpy 0.369299 Eh
Thermal correction to Gibbs Free Energy 0.297056 Eh
Sum of electronic and zero-point Energies -994.341557 Eh
Sum of electronic and thermal Energies -994.321038 Eh
Sum of electronic and thermal Enthalpies -994.320094 Eh
Sum of electronic and thermal Free Energies -994.392337 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0795 -1.5275 -0.0315 3.4377

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9495 -132.5778 -128.6595 3.3400 -4.8787 -1.6846

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