GENERAL INFO

Title: 000181622
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106055
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 N 2 O 1
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: -804.178597766 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1583 -2.6165 -3.4960 4.3696

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6087 -108.1645 -107.6136 1.7538 -3.0534 1.5228

JOB |

Energies

Energy Value Units
SCF Done: -804.178633738 Eh
Zero-point correction 0.302824 Eh
Thermal correction to Energy 0.320934 Eh
Thermal correction to Enthalpy 0.321878 Eh
Thermal correction to Gibbs Free Energy 0.255978 Eh
Sum of electronic and zero-point Energies -803.875810 Eh
Sum of electronic and thermal Energies -803.857700 Eh
Sum of electronic and thermal Enthalpies -803.856756 Eh
Sum of electronic and thermal Free Energies -803.922655 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2066 3.6405 -2.4077 4.3695

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6444 -107.2850 -108.7491 0.6070 3.5640 -1.1391

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