GENERAL INFO

Title: 000174622
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107339
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 21 N 1 O 3
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: -939.627462304 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3959 -1.7267 2.0519 3.0233

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6582 -108.3745 -120.0510 -2.0722 -7.3602 -2.5117

JOB |

Energies

Energy Value Units
SCF Done: -939.627375036 Eh
Zero-point correction 0.346935 Eh
Thermal correction to Energy 0.366446 Eh
Thermal correction to Enthalpy 0.367390 Eh
Thermal correction to Gibbs Free Energy 0.298123 Eh
Sum of electronic and zero-point Energies -939.280440 Eh
Sum of electronic and thermal Energies -939.260929 Eh
Sum of electronic and thermal Enthalpies -939.259985 Eh
Sum of electronic and thermal Free Energies -939.329252 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0556 1.9556 2.0499 3.0234

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2035 -108.8879 -120.3159 2.6347 7.7721 0.8503

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