GENERAL INFO

Title: 000055661
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36989
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 12 N 2 O 2
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: -913.785815049 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7469 5.4884 2.1957 9.7447

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.2584 -125.5751 -113.3554 17.1528 0.3812 -3.2461

JOB |

Energies

Energy Value Units
SCF Done: -913.785827677 Eh
Zero-point correction 0.248752 Eh
Thermal correction to Energy 0.264624 Eh
Thermal correction to Enthalpy 0.265568 Eh
Thermal correction to Gibbs Free Energy 0.203956 Eh
Sum of electronic and zero-point Energies -913.537075 Eh
Sum of electronic and thermal Energies -913.521203 Eh
Sum of electronic and thermal Enthalpies -913.520259 Eh
Sum of electronic and thermal Free Energies -913.581872 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4858 3.9260 -2.7451 9.7446

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.0155 -119.5425 -114.6977 -15.4025 3.4237 4.0662

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