GENERAL INFO

Title: 000216494
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126492
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H24N2O
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: -959.976224224 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1636 3.2827 2.7119 4.4141

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3099 -141.0281 -134.5675 2.3027 5.2507 -11.7381

JOB |

Energies

Energy Value Units
SCF Done: -959.976164978 Eh
Zero-point correction 0.396813 Eh
Thermal correction to Energy 0.417481 Eh
Thermal correction to Enthalpy 0.418425 Eh
Thermal correction to Gibbs Free Energy 0.343819 Eh
Sum of electronic and zero-point Energies -959.579352 Eh
Sum of electronic and thermal Energies -959.558684 Eh
Sum of electronic and thermal Enthalpies -959.557740 Eh
Sum of electronic and thermal Free Energies -959.632346 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2148 -0.2073 -3.8123 4.4139

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6032 -124.6111 -149.0202 2.8590 -2.5263 0.7863

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