GENERAL INFO

Title: 000020923
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14698
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -706.522988527 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9822 -0.7367 -1.4178 1.8755

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7158 -77.2789 -92.7366 5.7393 6.7441 4.2866

JOB |

Energies

Energy Value Units
SCF Done: -706.522973876 Eh
Zero-point correction 0.221609 Eh
Thermal correction to Energy 0.235914 Eh
Thermal correction to Enthalpy 0.236858 Eh
Thermal correction to Gibbs Free Energy 0.180274 Eh
Sum of electronic and zero-point Energies -706.301365 Eh
Sum of electronic and thermal Energies -706.287060 Eh
Sum of electronic and thermal Enthalpies -706.286115 Eh
Sum of electronic and thermal Free Energies -706.342700 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9105 -0.7823 -1.4415 1.8759

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9114 -78.0040 -92.9841 5.4532 6.3531 3.7004

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