GENERAL INFO

Title: 000051383
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32329
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 13 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: -820.612451461 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2135 -2.0230 0.7122 2.4642

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9627 -105.7911 -104.7571 15.3833 -2.6384 -4.5301

JOB |

Energies

Energy Value Units
SCF Done: -820.612445129 Eh
Zero-point correction 0.236941 Eh
Thermal correction to Energy 0.253322 Eh
Thermal correction to Enthalpy 0.254267 Eh
Thermal correction to Gibbs Free Energy 0.191088 Eh
Sum of electronic and zero-point Energies -820.375504 Eh
Sum of electronic and thermal Energies -820.359123 Eh
Sum of electronic and thermal Enthalpies -820.358178 Eh
Sum of electronic and thermal Free Energies -820.421357 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2032 -2.0460 -0.6622 2.4642

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5429 -105.1309 -105.0035 -15.3551 -2.0259 4.4901

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