GENERAL INFO

Title: 000271479
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172020
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H19NO
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: -788.093273004 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1317 -1.4405 0.2697 5.3369

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2068 -108.7839 -112.9238 17.8181 -5.0088 1.4518

JOB |

Energies

Energy Value Units
SCF Done: -788.093292320 Eh
Zero-point correction 0.315988 Eh
Thermal correction to Energy 0.333290 Eh
Thermal correction to Enthalpy 0.334234 Eh
Thermal correction to Gibbs Free Energy 0.271722 Eh
Sum of electronic and zero-point Energies -787.777305 Eh
Sum of electronic and thermal Energies -787.760002 Eh
Sum of electronic and thermal Enthalpies -787.759058 Eh
Sum of electronic and thermal Free Energies -787.821571 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1171 -1.4784 0.3340 5.3368

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6480 -109.1823 -113.0660 18.2261 -5.3759 1.6724

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