GENERAL INFO

Title: 000036349
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23846
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 18 N 2 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: -1068.63077444 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9314 -0.1060 2.0303 2.2363

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1512 -130.0780 -139.9077 -5.3548 6.5689 8.5973

JOB |

Energies

Energy Value Units
SCF Done: -1068.63068985 Eh
Zero-point correction 0.329551 Eh
Thermal correction to Energy 0.350434 Eh
Thermal correction to Enthalpy 0.351378 Eh
Thermal correction to Gibbs Free Energy 0.276654 Eh
Sum of electronic and zero-point Energies -1068.301139 Eh
Sum of electronic and thermal Energies -1068.280256 Eh
Sum of electronic and thermal Enthalpies -1068.279312 Eh
Sum of electronic and thermal Free Energies -1068.354036 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9615 0.1570 2.0121 2.2356

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9180 -128.0722 -141.9409 -4.4534 7.1434 6.9563

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