GENERAL INFO

Title: 000121679
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92378
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 15 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: -1012.17087520 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9379 -2.4629 2.2316 6.8047

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.9375 -127.0712 -130.5431 -3.5078 8.2743 7.3254

JOB |

Energies

Energy Value Units
SCF Done: -1012.17087328 Eh
Zero-point correction 0.290439 Eh
Thermal correction to Energy 0.310164 Eh
Thermal correction to Enthalpy 0.311108 Eh
Thermal correction to Gibbs Free Energy 0.240454 Eh
Sum of electronic and zero-point Energies -1011.880434 Eh
Sum of electronic and thermal Energies -1011.860709 Eh
Sum of electronic and thermal Enthalpies -1011.859765 Eh
Sum of electronic and thermal Free Energies -1011.930420 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9261 2.4544 2.2718 6.8047

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.2928 -127.2788 -130.3421 -3.6309 -8.2891 -7.3833

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