GENERAL INFO

Title: 000221349
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129735
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H22N2O2
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: -881.664144773 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3669 4.9025 -2.0960 5.5042

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3037 -117.8119 -124.8575 -9.7544 -3.2875 1.5741

JOB |

Energies

Energy Value Units
SCF Done: -881.664142707 Eh
Zero-point correction 0.351457 Eh
Thermal correction to Energy 0.371613 Eh
Thermal correction to Enthalpy 0.372557 Eh
Thermal correction to Gibbs Free Energy 0.301784 Eh
Sum of electronic and zero-point Energies -881.312685 Eh
Sum of electronic and thermal Energies -881.292530 Eh
Sum of electronic and thermal Enthalpies -881.291586 Eh
Sum of electronic and thermal Free Energies -881.362358 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2073 -4.8566 2.2920 5.5044

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1588 -119.4457 -125.0776 10.2040 2.6968 1.6951

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