GENERAL INFO

Title: 000042607
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31785
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 18 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: -955.444389912 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7284 5.3824 -3.6450 7.0498

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7315 -131.9641 -120.3992 7.6390 8.8007 1.5529

JOB |

Energies

Energy Value Units
SCF Done: -955.444378025 Eh
Zero-point correction 0.320796 Eh
Thermal correction to Energy 0.340449 Eh
Thermal correction to Enthalpy 0.341393 Eh
Thermal correction to Gibbs Free Energy 0.269380 Eh
Sum of electronic and zero-point Energies -955.123582 Eh
Sum of electronic and thermal Energies -955.103929 Eh
Sum of electronic and thermal Enthalpies -955.102985 Eh
Sum of electronic and thermal Free Energies -955.174998 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2361 -5.0950 4.3287 7.0496

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5167 -131.0274 -118.7735 -5.7756 -9.8327 1.3158

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