GENERAL INFO

Title: 000033496
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21805
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 16 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: -1029.42811279 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2234 -0.6152 0.1098 1.3738

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4468 -139.7922 -134.2816 -2.9796 1.2528 0.6775

JOB |

Energies

Energy Value Units
SCF Done: -1029.42801076 Eh
Zero-point correction 0.303489 Eh
Thermal correction to Energy 0.322029 Eh
Thermal correction to Enthalpy 0.322974 Eh
Thermal correction to Gibbs Free Energy 0.255463 Eh
Sum of electronic and zero-point Energies -1029.124522 Eh
Sum of electronic and thermal Energies -1029.105981 Eh
Sum of electronic and thermal Enthalpies -1029.105037 Eh
Sum of electronic and thermal Free Energies -1029.172548 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2896 -0.4699 0.0542 1.3737

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3875 -138.8753 -134.1565 -4.6200 1.6590 0.3089

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