GENERAL INFO

Title: 000255887
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156105
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H18N2O2
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: -955.453402039 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3434 0.0417 0.1716 4.3470

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4003 -143.2976 -121.0370 2.2681 15.8700 3.4682

JOB |

Energies

Energy Value Units
SCF Done: -955.453380031 Eh
Zero-point correction 0.320725 Eh
Thermal correction to Energy 0.340645 Eh
Thermal correction to Enthalpy 0.341589 Eh
Thermal correction to Gibbs Free Energy 0.268002 Eh
Sum of electronic and zero-point Energies -955.132655 Eh
Sum of electronic and thermal Energies -955.112735 Eh
Sum of electronic and thermal Enthalpies -955.111791 Eh
Sum of electronic and thermal Free Energies -955.185378 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3434 -0.0325 0.1626 4.3466

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7391 -142.2511 -122.1534 -4.3463 15.5561 -5.8414

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