GENERAL INFO

Title: 000097479
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63022
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 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: -667.285430679 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1386 -2.7114 -0.6645 2.7951

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.2815 -86.9344 -84.8751 4.8132 -0.5232 -3.0628

JOB |

Energies

Energy Value Units
SCF Done: -667.285425053 Eh
Zero-point correction 0.193177 Eh
Thermal correction to Energy 0.206150 Eh
Thermal correction to Enthalpy 0.207094 Eh
Thermal correction to Gibbs Free Energy 0.150983 Eh
Sum of electronic and zero-point Energies -667.092248 Eh
Sum of electronic and thermal Energies -667.079275 Eh
Sum of electronic and thermal Enthalpies -667.078331 Eh
Sum of electronic and thermal Free Energies -667.134442 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0200 -2.7927 -0.1146 2.7951

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.7725 -88.8576 -83.8337 2.4431 -0.0302 -1.9812

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