GENERAL INFO

Title: 000078457
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53104
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: -668.426877879 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0953 -0.4101 -0.1048 1.1743

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2198 -72.3450 -89.4034 2.9110 -0.1363 -3.6998

JOB |

Energies

Energy Value Units
SCF Done: -668.426868750 Eh
Zero-point correction 0.216032 Eh
Thermal correction to Energy 0.229358 Eh
Thermal correction to Enthalpy 0.230302 Eh
Thermal correction to Gibbs Free Energy 0.173944 Eh
Sum of electronic and zero-point Energies -668.210837 Eh
Sum of electronic and thermal Energies -668.197511 Eh
Sum of electronic and thermal Enthalpies -668.196567 Eh
Sum of electronic and thermal Free Energies -668.252925 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0703 -0.4562 -0.1597 1.1743

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2586 -72.3026 -89.6642 2.6340 -0.9230 -2.9456

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