GENERAL INFO

Title: 000143860
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77625
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -668.359474068 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8047 0.0371 0.0369 3.8051

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5293 -84.5503 -85.9496 -0.5137 0.2811 -8.5914

JOB |

Energies

Energy Value Units
SCF Done: -668.359422529 Eh
Zero-point correction 0.215485 Eh
Thermal correction to Energy 0.229014 Eh
Thermal correction to Enthalpy 0.229958 Eh
Thermal correction to Gibbs Free Energy 0.174396 Eh
Sum of electronic and zero-point Energies -668.143938 Eh
Sum of electronic and thermal Energies -668.130408 Eh
Sum of electronic and thermal Enthalpies -668.129464 Eh
Sum of electronic and thermal Free Energies -668.185026 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8029 -0.0567 -0.1023 3.8047

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4242 -86.4316 -84.0704 0.7240 -0.2826 -8.5253

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