GENERAL INFO

Title: 000178943
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104270
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 17 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: -1088.47909761 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8671 -1.5922 -0.0106 6.0793

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1587 -131.0226 -145.2987 -34.2875 6.2642 -4.5434

JOB |

Energies

Energy Value Units
SCF Done: -1088.47908921 Eh
Zero-point correction 0.312947 Eh
Thermal correction to Energy 0.335524 Eh
Thermal correction to Enthalpy 0.336468 Eh
Thermal correction to Gibbs Free Energy 0.258744 Eh
Sum of electronic and zero-point Energies -1088.166142 Eh
Sum of electronic and thermal Energies -1088.143565 Eh
Sum of electronic and thermal Enthalpies -1088.142621 Eh
Sum of electronic and thermal Free Energies -1088.220345 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8598 -1.6189 0.0211 6.0793

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.0588 -130.7300 -145.2344 34.1824 7.0764 4.6795

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