GENERAL INFO

Title: 000030504
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20850
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 23 N 1 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: -904.671204066 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2531 1.1211 -0.2220 1.1706

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8922 -142.2047 -124.7672 6.4255 5.0354 -0.6746

JOB |

Energies

Energy Value Units
SCF Done: -904.671340685 Eh
Zero-point correction 0.379714 Eh
Thermal correction to Energy 0.398781 Eh
Thermal correction to Enthalpy 0.399725 Eh
Thermal correction to Gibbs Free Energy 0.333954 Eh
Sum of electronic and zero-point Energies -904.291627 Eh
Sum of electronic and thermal Energies -904.272559 Eh
Sum of electronic and thermal Enthalpies -904.271615 Eh
Sum of electronic and thermal Free Energies -904.337386 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0796 -1.1475 0.2143 1.1700

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4409 -143.6848 -124.8357 -2.4949 -4.8704 -1.5263

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