GENERAL INFO

Title: 000108474
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85961
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: -744.576647743 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1539 -1.2958 1.9433 6.5823

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9084 -86.8954 -90.8413 1.9763 -5.8202 7.3892

JOB |

Energies

Energy Value Units
SCF Done: -744.576643046 Eh
Zero-point correction 0.229319 Eh
Thermal correction to Energy 0.243883 Eh
Thermal correction to Enthalpy 0.244827 Eh
Thermal correction to Gibbs Free Energy 0.183401 Eh
Sum of electronic and zero-point Energies -744.347324 Eh
Sum of electronic and thermal Energies -744.332760 Eh
Sum of electronic and thermal Enthalpies -744.331816 Eh
Sum of electronic and thermal Free Energies -744.393242 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1355 1.3501 1.9643 6.5823

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6092 -87.2725 -90.5887 1.9427 5.8651 -7.5073

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