GENERAL INFO

Title: 000049696
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33217
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: -1014.50491463 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2221 5.1792 0.5127 5.6590

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4589 -141.1074 -135.1624 -0.0275 0.9480 -1.0258

JOB |

Energies

Energy Value Units
SCF Done: -1014.50491461 Eh
Zero-point correction 0.334370 Eh
Thermal correction to Energy 0.355835 Eh
Thermal correction to Enthalpy 0.356779 Eh
Thermal correction to Gibbs Free Energy 0.283486 Eh
Sum of electronic and zero-point Energies -1014.170544 Eh
Sum of electronic and thermal Energies -1014.149079 Eh
Sum of electronic and thermal Enthalpies -1014.148135 Eh
Sum of electronic and thermal Free Energies -1014.221428 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0487 -5.1964 0.9097 5.6593

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2366 -141.2335 -135.4250 -1.3925 -1.6990 2.0616

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