GENERAL INFO

Title: 000027435
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18529
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -743.336203130 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7909 3.4028 -0.0301 4.4010

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.3965 -101.5307 -95.0134 4.4841 -1.1688 -0.3794

JOB |

Energies

Energy Value Units
SCF Done: -743.336205128 Eh
Zero-point correction 0.204165 Eh
Thermal correction to Energy 0.217779 Eh
Thermal correction to Enthalpy 0.218724 Eh
Thermal correction to Gibbs Free Energy 0.162544 Eh
Sum of electronic and zero-point Energies -743.132040 Eh
Sum of electronic and thermal Energies -743.118426 Eh
Sum of electronic and thermal Enthalpies -743.117481 Eh
Sum of electronic and thermal Free Energies -743.173662 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8828 -3.3254 -0.0145 4.4010

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.1533 -101.7044 -95.0378 2.5021 0.0571 -0.0033

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