GENERAL INFO

Title: 000280016
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174998
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H21N3O
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: -974.795277984 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1415 -1.6978 -1.1939 6.4827

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7911 -133.0111 -129.9792 8.4687 -3.0076 -0.7978

JOB |

Energies

Energy Value Units
SCF Done: -974.795214141 Eh
Zero-point correction 0.361462 Eh
Thermal correction to Energy 0.382078 Eh
Thermal correction to Enthalpy 0.383022 Eh
Thermal correction to Gibbs Free Energy 0.310281 Eh
Sum of electronic and zero-point Energies -974.433752 Eh
Sum of electronic and thermal Energies -974.413136 Eh
Sum of electronic and thermal Enthalpies -974.412192 Eh
Sum of electronic and thermal Free Energies -974.484933 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1985 -1.4830 -1.1850 6.4826

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9218 -132.0576 -129.5977 8.5563 -4.1854 -0.7333

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