GENERAL INFO

Title: 000020926
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14694
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -744.567473285 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2889 1.8003 -0.0005 1.8234

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7701 -89.1954 -96.9220 -19.2717 -0.0023 0.0014

JOB |

Energies

Energy Value Units
SCF Done: -744.567473210 Eh
Zero-point correction 0.228055 Eh
Thermal correction to Energy 0.243142 Eh
Thermal correction to Enthalpy 0.244086 Eh
Thermal correction to Gibbs Free Energy 0.185085 Eh
Sum of electronic and zero-point Energies -744.339418 Eh
Sum of electronic and thermal Energies -744.324332 Eh
Sum of electronic and thermal Enthalpies -744.323387 Eh
Sum of electronic and thermal Free Energies -744.382389 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3470 1.7902 -0.0005 1.8235

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6095 -90.3577 -96.9217 -18.6228 -0.0022 0.0003

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