GENERAL INFO

Title: 000182791
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113740
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 21 N 3 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: -974.786024051 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3194 -3.5953 2.3079 4.4714

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.5968 -130.9789 -139.9336 5.4333 2.3088 -1.5787

JOB |

Energies

Energy Value Units
SCF Done: -974.786004686 Eh
Zero-point correction 0.363616 Eh
Thermal correction to Energy 0.383024 Eh
Thermal correction to Enthalpy 0.383968 Eh
Thermal correction to Gibbs Free Energy 0.313473 Eh
Sum of electronic and zero-point Energies -974.422388 Eh
Sum of electronic and thermal Energies -974.402981 Eh
Sum of electronic and thermal Enthalpies -974.402037 Eh
Sum of electronic and thermal Free Energies -974.472531 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1301 -4.2159 0.9717 4.4716

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.8734 -131.9453 -139.8021 6.2621 3.8336 1.2167

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