GENERAL INFO

Title: 000205812
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124544
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11NO3
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: -819.519051147 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7344 -2.9843 -1.3265 5.7516

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6073 -108.8370 -103.0098 -11.8882 4.6329 7.8670

JOB |

Energies

Energy Value Units
SCF Done: -819.519048812 Eh
Zero-point correction 0.220582 Eh
Thermal correction to Energy 0.234165 Eh
Thermal correction to Enthalpy 0.235110 Eh
Thermal correction to Gibbs Free Energy 0.180519 Eh
Sum of electronic and zero-point Energies -819.298467 Eh
Sum of electronic and thermal Energies -819.284883 Eh
Sum of electronic and thermal Enthalpies -819.283939 Eh
Sum of electronic and thermal Free Energies -819.338530 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9452 -2.6448 -1.2783 5.7519

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0701 -107.3625 -103.2196 -12.2501 5.1935 7.4797

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