GENERAL INFO

Title: 000041229
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27554
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: -819.485815218 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7752 5.1662 -1.9961 5.5924

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8037 -101.9228 -97.6809 23.4706 -4.4570 -1.3070

JOB |

Energies

Energy Value Units
SCF Done: -819.485762169 Eh
Zero-point correction 0.218585 Eh
Thermal correction to Energy 0.233068 Eh
Thermal correction to Enthalpy 0.234013 Eh
Thermal correction to Gibbs Free Energy 0.174818 Eh
Sum of electronic and zero-point Energies -819.267177 Eh
Sum of electronic and thermal Energies -819.252694 Eh
Sum of electronic and thermal Enthalpies -819.251749 Eh
Sum of electronic and thermal Free Energies -819.310944 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5199 4.2068 3.6480 5.5925

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0539 -102.0423 -99.3892 -20.2883 -12.9607 -1.9029

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