GENERAL INFO

Title: 000027702
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18349
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: -706.509277235 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5880 -1.9210 -1.3188 2.4032

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2791 -77.7757 -92.9160 -0.7387 -7.4705 -0.6934

JOB |

Energies

Energy Value Units
SCF Done: -706.509249320 Eh
Zero-point correction 0.223874 Eh
Thermal correction to Energy 0.237758 Eh
Thermal correction to Enthalpy 0.238702 Eh
Thermal correction to Gibbs Free Energy 0.182460 Eh
Sum of electronic and zero-point Energies -706.285375 Eh
Sum of electronic and thermal Energies -706.271492 Eh
Sum of electronic and thermal Enthalpies -706.270547 Eh
Sum of electronic and thermal Free Energies -706.326789 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3836 -1.8704 -1.4598 2.4035

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1745 -77.7519 -92.9460 1.2448 -7.1144 -0.2979

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