GENERAL INFO

Title: 000268041
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164732
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H19NO
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: -902.284443733 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6869 -1.6781 -0.3671 3.1890

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7637 -126.6407 -128.8099 7.0451 2.5888 3.1616

JOB |

Energies

Energy Value Units
SCF Done: -902.284405613 Eh
Zero-point correction 0.335433 Eh
Thermal correction to Energy 0.353551 Eh
Thermal correction to Enthalpy 0.354496 Eh
Thermal correction to Gibbs Free Energy 0.288746 Eh
Sum of electronic and zero-point Energies -901.948972 Eh
Sum of electronic and thermal Energies -901.930854 Eh
Sum of electronic and thermal Enthalpies -901.929910 Eh
Sum of electronic and thermal Free Energies -901.995659 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1005 2.3888 -0.2169 3.1883

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1138 -128.8531 -129.7239 3.5945 -1.7667 -2.1137

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