GENERAL INFO

Title: 000055854
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36894
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 20 N 2 O 1
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: -881.471504030 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0776 0.0159 0.4483 2.1254

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3360 -117.1079 -120.7737 -7.1979 -0.2318 -7.7050

JOB |

Energies

Energy Value Units
SCF Done: -881.471516360 Eh
Zero-point correction 0.340814 Eh
Thermal correction to Energy 0.358844 Eh
Thermal correction to Enthalpy 0.359788 Eh
Thermal correction to Gibbs Free Energy 0.295121 Eh
Sum of electronic and zero-point Energies -881.130702 Eh
Sum of electronic and thermal Energies -881.112672 Eh
Sum of electronic and thermal Enthalpies -881.111728 Eh
Sum of electronic and thermal Free Energies -881.176396 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0789 -0.0080 0.4424 2.1255

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3984 -116.3979 -121.4160 -7.1572 0.4959 7.5648

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