GENERAL INFO

Title: 000146846
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78421
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 11 N 1 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: -819.426230308 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3789 -2.2814 -1.8202 2.9430

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4104 -108.2387 -100.0428 -4.1789 -2.1336 -2.6598

JOB |

Energies

Energy Value Units
SCF Done: -819.426252652 Eh
Zero-point correction 0.217406 Eh
Thermal correction to Energy 0.231789 Eh
Thermal correction to Enthalpy 0.232733 Eh
Thermal correction to Gibbs Free Energy 0.174795 Eh
Sum of electronic and zero-point Energies -819.208847 Eh
Sum of electronic and thermal Energies -819.194464 Eh
Sum of electronic and thermal Enthalpies -819.193520 Eh
Sum of electronic and thermal Free Energies -819.251458 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3908 -2.7760 -0.8970 2.9434

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4940 -108.7450 -99.2071 -4.9079 -0.4935 0.8954

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