GENERAL INFO

Title: 000042608
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31771
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 14 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: -990.178996963 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2556 1.2132 0.9993 1.5924

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3026 -119.0547 -124.2796 -11.6546 4.9246 -4.8646

JOB |

Energies

Energy Value Units
SCF Done: -990.178996608 Eh
Zero-point correction 0.275927 Eh
Thermal correction to Energy 0.293990 Eh
Thermal correction to Enthalpy 0.294934 Eh
Thermal correction to Gibbs Free Energy 0.227847 Eh
Sum of electronic and zero-point Energies -989.903069 Eh
Sum of electronic and thermal Energies -989.885006 Eh
Sum of electronic and thermal Enthalpies -989.884062 Eh
Sum of electronic and thermal Free Energies -989.951150 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2385 1.1943 1.0258 1.5924

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9843 -119.2069 -124.4544 -11.5433 4.7794 -4.6985

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