GENERAL INFO

Title: 000107683
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84809
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 17 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: -937.192236985 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6744 2.2740 0.2664 8.0087

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2188 -130.7582 -125.2501 -25.5786 -0.8406 -0.6335

JOB |

Energies

Energy Value Units
SCF Done: -937.192241042 Eh
Zero-point correction 0.300363 Eh
Thermal correction to Energy 0.319349 Eh
Thermal correction to Enthalpy 0.320293 Eh
Thermal correction to Gibbs Free Energy 0.251622 Eh
Sum of electronic and zero-point Energies -936.891878 Eh
Sum of electronic and thermal Energies -936.872892 Eh
Sum of electronic and thermal Enthalpies -936.871948 Eh
Sum of electronic and thermal Free Energies -936.940619 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6121 2.4889 0.0065 8.0087

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5843 -131.8966 -125.2219 -25.8548 -0.0279 0.0115

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