GENERAL INFO

Title: 000247654
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149821
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H13NO3
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: -744.574904972 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2907 -3.8151 2.2762 4.6262

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7393 -92.5562 -98.9087 -8.1571 7.0540 0.4851

JOB |

Energies

Energy Value Units
SCF Done: -744.574863704 Eh
Zero-point correction 0.225484 Eh
Thermal correction to Energy 0.241721 Eh
Thermal correction to Enthalpy 0.242666 Eh
Thermal correction to Gibbs Free Energy 0.178750 Eh
Sum of electronic and zero-point Energies -744.349380 Eh
Sum of electronic and thermal Energies -744.333142 Eh
Sum of electronic and thermal Enthalpies -744.332198 Eh
Sum of electronic and thermal Free Energies -744.396114 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8727 4.5201 0.4554 4.6260

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0083 -95.2258 -97.1039 -9.3346 -3.2539 -2.1685

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