GENERAL INFO

Title: 000200471
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120147
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 22 N 2 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: -958.666426977 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0169 1.5340 -0.2076 1.5481

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7943 -126.2855 -128.5613 -6.2709 -4.2169 0.5562

JOB |

Energies

Energy Value Units
SCF Done: -958.666438513 Eh
Zero-point correction 0.370184 Eh
Thermal correction to Energy 0.390474 Eh
Thermal correction to Enthalpy 0.391418 Eh
Thermal correction to Gibbs Free Energy 0.319346 Eh
Sum of electronic and zero-point Energies -958.296254 Eh
Sum of electronic and thermal Energies -958.275964 Eh
Sum of electronic and thermal Enthalpies -958.275020 Eh
Sum of electronic and thermal Free Energies -958.347093 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0202 -1.5364 -0.1888 1.5480

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6313 -126.5547 -128.4240 -6.2589 4.4124 -0.5545

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