GENERAL INFO

Title: 000259558
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160167
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H14N2O3
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: -1142.33757738 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1413 0.4988 -1.4539 1.5436

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.3412 -132.1538 -146.0723 -17.3581 2.9688 -11.8240

JOB |

Energies

Energy Value Units
SCF Done: -1142.33755026 Eh
Zero-point correction 0.296455 Eh
Thermal correction to Energy 0.317050 Eh
Thermal correction to Enthalpy 0.317994 Eh
Thermal correction to Gibbs Free Energy 0.243805 Eh
Sum of electronic and zero-point Energies -1142.041096 Eh
Sum of electronic and thermal Energies -1142.020500 Eh
Sum of electronic and thermal Enthalpies -1142.019556 Eh
Sum of electronic and thermal Free Energies -1142.093745 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1155 -1.0486 1.1269 1.5436

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.7259 -126.0029 -152.8900 17.2720 4.6178 -3.2459

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