GENERAL INFO

Title: 000179170
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110284
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -1014.49722381 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1068 -1.7156 -3.0142 3.4698

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6366 -123.9184 -145.6770 3.4012 6.5016 -2.5384

JOB |

Energies

Energy Value Units
SCF Done: -1014.49725794 Eh
Zero-point correction 0.330581 Eh
Thermal correction to Energy 0.352973 Eh
Thermal correction to Enthalpy 0.353917 Eh
Thermal correction to Gibbs Free Energy 0.275613 Eh
Sum of electronic and zero-point Energies -1014.166677 Eh
Sum of electronic and thermal Energies -1014.144285 Eh
Sum of electronic and thermal Enthalpies -1014.143341 Eh
Sum of electronic and thermal Free Energies -1014.221645 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4712 -0.7691 -3.3504 3.4697

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2518 -124.5977 -146.9186 1.6917 5.1546 3.2214

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