GENERAL INFO

Title: 000160487
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102088
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 19 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: -938.397571055 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0248 3.6600 -0.8790 4.2741

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5668 -123.3554 -124.9341 -1.4282 3.9170 -2.8678

JOB |

Energies

Energy Value Units
SCF Done: -938.397560397 Eh
Zero-point correction 0.324583 Eh
Thermal correction to Energy 0.343837 Eh
Thermal correction to Enthalpy 0.344781 Eh
Thermal correction to Gibbs Free Energy 0.275953 Eh
Sum of electronic and zero-point Energies -938.072978 Eh
Sum of electronic and thermal Energies -938.053724 Eh
Sum of electronic and thermal Enthalpies -938.052779 Eh
Sum of electronic and thermal Free Energies -938.121607 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9071 3.7641 0.6800 4.2741

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0005 -123.0421 -124.8608 0.3980 5.3374 2.4410

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