GENERAL INFO

Title: 000213060
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125034
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13NO3
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: -668.465550579 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6751 -2.5150 3.1081 4.8105

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3203 -89.4502 -78.8332 1.6459 10.8915 2.3547

JOB |

Energies

Energy Value Units
SCF Done: -668.465557691 Eh
Zero-point correction 0.218685 Eh
Thermal correction to Energy 0.231900 Eh
Thermal correction to Enthalpy 0.232844 Eh
Thermal correction to Gibbs Free Energy 0.177967 Eh
Sum of electronic and zero-point Energies -668.246873 Eh
Sum of electronic and thermal Energies -668.233658 Eh
Sum of electronic and thermal Enthalpies -668.232714 Eh
Sum of electronic and thermal Free Energies -668.287590 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5596 -4.0522 0.4140 4.8107

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.4988 -85.9788 -83.6270 -7.9979 3.8274 -2.9866

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