GENERAL INFO

Title: 000142970
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75971
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: -956.610227181 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0007 -0.6648 0.0004 0.6648

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2213 -112.1060 -141.4555 0.0017 -1.0398 -0.0140

JOB |

Energies

Energy Value Units
SCF Done: -956.610217415 Eh
Zero-point correction 0.344161 Eh
Thermal correction to Energy 0.363651 Eh
Thermal correction to Enthalpy 0.364596 Eh
Thermal correction to Gibbs Free Energy 0.295273 Eh
Sum of electronic and zero-point Energies -956.266056 Eh
Sum of electronic and thermal Energies -956.246566 Eh
Sum of electronic and thermal Enthalpies -956.245622 Eh
Sum of electronic and thermal Free Energies -956.314945 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.6649 -0.0001 0.6649

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2471 -112.1623 -141.4299 -0.0005 1.3361 0.0002

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