GENERAL INFO

Title: 000196259
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118183
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -956.549956272 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5725 -4.8275 0.5080 5.4937

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1709 -130.3830 -124.9718 5.7856 7.1409 1.8581

JOB |

Energies

Energy Value Units
SCF Done: -956.549970470 Eh
Zero-point correction 0.345440 Eh
Thermal correction to Energy 0.363347 Eh
Thermal correction to Enthalpy 0.364291 Eh
Thermal correction to Gibbs Free Energy 0.301578 Eh
Sum of electronic and zero-point Energies -956.204531 Eh
Sum of electronic and thermal Energies -956.186623 Eh
Sum of electronic and thermal Enthalpies -956.185679 Eh
Sum of electronic and thermal Free Energies -956.248393 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4172 4.9130 -0.4525 5.4941

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1509 -131.3971 -124.8380 -5.4578 -7.3846 1.4304

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