GENERAL INFO

Title: 000050430
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32880
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 22 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: -957.811243920 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1649 3.8146 0.5429 4.0252

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7103 -137.6065 -137.9984 13.1361 -1.5829 5.5368

JOB |

Energies

Energy Value Units
SCF Done: -957.811151144 Eh
Zero-point correction 0.364976 Eh
Thermal correction to Energy 0.385754 Eh
Thermal correction to Enthalpy 0.386698 Eh
Thermal correction to Gibbs Free Energy 0.311323 Eh
Sum of electronic and zero-point Energies -957.446175 Eh
Sum of electronic and thermal Energies -957.425397 Eh
Sum of electronic and thermal Enthalpies -957.424453 Eh
Sum of electronic and thermal Free Energies -957.499828 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6764 -3.1545 1.8559 4.0256

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4462 -145.3460 -134.6832 5.5567 -5.1015 -3.4018

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