GENERAL INFO

Title: 000073582
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43629
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: -782.516764894 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3641 -6.1581 -0.4130 6.1827

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7630 -101.7778 -100.6850 2.8468 -3.8221 -3.6262

JOB |

Energies

Energy Value Units
SCF Done: -782.516759998 Eh
Zero-point correction 0.231564 Eh
Thermal correction to Energy 0.247439 Eh
Thermal correction to Enthalpy 0.248383 Eh
Thermal correction to Gibbs Free Energy 0.185728 Eh
Sum of electronic and zero-point Energies -782.285196 Eh
Sum of electronic and thermal Energies -782.269321 Eh
Sum of electronic and thermal Enthalpies -782.268377 Eh
Sum of electronic and thermal Free Energies -782.331032 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5605 -6.0983 0.8495 6.1827

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6666 -103.3818 -99.3984 1.3550 -4.3811 -2.5384

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