GENERAL INFO

Title: 000281628
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191832
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: -955.378475621 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9680 0.9064 2.3756 3.9082

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8968 -118.7314 -127.8365 4.8934 6.7813 1.9643

JOB |

Energies

Energy Value Units
SCF Done: -955.378506595 Eh
Zero-point correction 0.318890 Eh
Thermal correction to Energy 0.338560 Eh
Thermal correction to Enthalpy 0.339505 Eh
Thermal correction to Gibbs Free Energy 0.269668 Eh
Sum of electronic and zero-point Energies -955.059616 Eh
Sum of electronic and thermal Energies -955.039946 Eh
Sum of electronic and thermal Enthalpies -955.039002 Eh
Sum of electronic and thermal Free Energies -955.108839 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8084 1.1043 2.4828 3.9078

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9462 -117.8312 -126.8828 5.4150 7.0033 3.6521

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