GENERAL INFO

Title: 000185115
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111486
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 19 N 1 O 4
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: -1089.66261152 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5986 -4.1271 1.0284 4.5438

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9233 -122.2457 -141.5622 -4.9987 4.4982 1.6697

JOB |

Energies

Energy Value Units
SCF Done: -1089.66259021 Eh
Zero-point correction 0.339967 Eh
Thermal correction to Energy 0.361720 Eh
Thermal correction to Enthalpy 0.362664 Eh
Thermal correction to Gibbs Free Energy 0.290790 Eh
Sum of electronic and zero-point Energies -1089.322624 Eh
Sum of electronic and thermal Energies -1089.300870 Eh
Sum of electronic and thermal Enthalpies -1089.299926 Eh
Sum of electronic and thermal Free Energies -1089.371800 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6224 -4.1223 1.0091 4.5435

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2177 -121.9835 -141.1056 -5.6717 5.1021 2.6281

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