GENERAL INFO

Title: 000281014
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176165
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H18N2O
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: -880.286414943 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6315 4.2886 -4.7549 6.6078

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9066 -110.1658 -126.5640 1.5962 7.3241 3.0538

JOB |

Energies

Energy Value Units
SCF Done: -880.286447441 Eh
Zero-point correction 0.317459 Eh
Thermal correction to Energy 0.335618 Eh
Thermal correction to Enthalpy 0.336562 Eh
Thermal correction to Gibbs Free Energy 0.270038 Eh
Sum of electronic and zero-point Energies -879.968989 Eh
Sum of electronic and thermal Energies -879.950830 Eh
Sum of electronic and thermal Enthalpies -879.949885 Eh
Sum of electronic and thermal Free Energies -880.016409 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9459 4.7582 4.4853 6.6071

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2994 -129.1520 -112.9342 -6.3153 4.6853 1.1637

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