GENERAL INFO

Title: 000028132
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18072
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: -668.414443200 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9086 -0.7066 -0.6039 1.2998

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5178 -78.2076 -85.4164 -17.0902 -4.1486 -0.1222

JOB |

Energies

Energy Value Units
SCF Done: -668.414424066 Eh
Zero-point correction 0.213739 Eh
Thermal correction to Energy 0.228063 Eh
Thermal correction to Enthalpy 0.229008 Eh
Thermal correction to Gibbs Free Energy 0.172382 Eh
Sum of electronic and zero-point Energies -668.200685 Eh
Sum of electronic and thermal Energies -668.186361 Eh
Sum of electronic and thermal Enthalpies -668.185416 Eh
Sum of electronic and thermal Free Energies -668.242042 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8554 -0.6918 0.6922 1.2998

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7128 -78.1876 -86.2452 16.8595 -4.0345 1.3370

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