GENERAL INFO

Title: 000058156
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35520
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 N 1 O 2
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: -631.357089844 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2190 4.8694 -0.4737 5.0420

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5352 -77.4277 -87.7985 -6.1119 1.1076 -0.7382

JOB |

Energies

Energy Value Units
SCF Done: -631.357108259 Eh
Zero-point correction 0.215777 Eh
Thermal correction to Energy 0.230072 Eh
Thermal correction to Enthalpy 0.231016 Eh
Thermal correction to Gibbs Free Energy 0.173619 Eh
Sum of electronic and zero-point Energies -631.141331 Eh
Sum of electronic and thermal Energies -631.127036 Eh
Sum of electronic and thermal Enthalpies -631.126092 Eh
Sum of electronic and thermal Free Energies -631.183489 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1890 4.8997 -0.0031 5.0419

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6501 -77.3380 -87.8509 -6.4956 0.0206 0.0078

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