GENERAL INFO

Title: 000115735
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93752
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -705.339053756 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8533 1.3155 -0.5510 2.3385

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5467 -94.8073 -85.0372 -9.2594 -0.2729 -2.5113

JOB |

Energies

Energy Value Units
SCF Done: -705.339085960 Eh
Zero-point correction 0.200368 Eh
Thermal correction to Energy 0.213619 Eh
Thermal correction to Enthalpy 0.214564 Eh
Thermal correction to Gibbs Free Energy 0.159948 Eh
Sum of electronic and zero-point Energies -705.138718 Eh
Sum of electronic and thermal Energies -705.125466 Eh
Sum of electronic and thermal Enthalpies -705.124522 Eh
Sum of electronic and thermal Free Energies -705.179138 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8638 -1.4005 0.1843 2.3386

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2519 -93.2078 -86.8074 8.8250 2.2299 -4.5959

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