GENERAL INFO

Title: 000255766
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156245
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H19NO
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: -864.263564713 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6956 -3.4794 -2.0424 4.8522

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9204 -121.3388 -127.7095 -7.1645 -4.2834 -5.0995

JOB |

Energies

Energy Value Units
SCF Done: -864.263561263 Eh
Zero-point correction 0.329830 Eh
Thermal correction to Energy 0.347191 Eh
Thermal correction to Enthalpy 0.348135 Eh
Thermal correction to Gibbs Free Energy 0.285635 Eh
Sum of electronic and zero-point Energies -863.933731 Eh
Sum of electronic and thermal Energies -863.916370 Eh
Sum of electronic and thermal Enthalpies -863.915426 Eh
Sum of electronic and thermal Free Energies -863.977926 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6618 -3.5112 2.0321 4.8521

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0847 -121.0815 -127.7188 7.1572 -4.3872 5.0501

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