GENERAL INFO

Title: 000026884
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18856
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: -706.472625537 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2099 1.8159 -0.7658 4.6483

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8616 -79.6509 -92.9912 26.0284 7.0319 -3.0240

JOB |

Energies

Energy Value Units
SCF Done: -706.472629413 Eh
Zero-point correction 0.220552 Eh
Thermal correction to Energy 0.235995 Eh
Thermal correction to Enthalpy 0.236939 Eh
Thermal correction to Gibbs Free Energy 0.177171 Eh
Sum of electronic and zero-point Energies -706.252078 Eh
Sum of electronic and thermal Energies -706.236635 Eh
Sum of electronic and thermal Enthalpies -706.235691 Eh
Sum of electronic and thermal Free Energies -706.295458 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2753 1.6344 0.8100 4.6482

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0093 -77.7243 -93.0972 -26.4577 6.3532 2.4121

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