GENERAL INFO

Title: 000203430
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120771
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -782.627596494 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5167 -0.1937 1.2009 1.9442

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2468 -99.4464 -102.5983 -5.5526 1.0049 -2.1115

JOB |

Energies

Energy Value Units
SCF Done: -782.627574267 Eh
Zero-point correction 0.233834 Eh
Thermal correction to Energy 0.248974 Eh
Thermal correction to Enthalpy 0.249918 Eh
Thermal correction to Gibbs Free Energy 0.191184 Eh
Sum of electronic and zero-point Energies -782.393740 Eh
Sum of electronic and thermal Energies -782.378601 Eh
Sum of electronic and thermal Enthalpies -782.377656 Eh
Sum of electronic and thermal Free Energies -782.436391 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5272 0.1722 -1.1907 1.9441

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0052 -99.5997 -102.4065 5.6000 -1.0346 -2.1475

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