GENERAL INFO

Title: 000015279
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12566
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: -706.510016182 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2471 -1.0386 -1.3238 1.7006

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0056 -79.9098 -92.6033 -0.7887 5.9223 1.7153

JOB |

Energies

Energy Value Units
SCF Done: -706.510021548 Eh
Zero-point correction 0.222343 Eh
Thermal correction to Energy 0.236718 Eh
Thermal correction to Enthalpy 0.237662 Eh
Thermal correction to Gibbs Free Energy 0.180034 Eh
Sum of electronic and zero-point Energies -706.287679 Eh
Sum of electronic and thermal Energies -706.273304 Eh
Sum of electronic and thermal Enthalpies -706.272360 Eh
Sum of electronic and thermal Free Energies -706.329988 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1177 0.9742 -1.3892 1.7008

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2619 -79.8128 -92.3855 -3.0761 -5.5030 -1.8615

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