GENERAL INFO

Title: 000101226
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109236
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: -631.373535172 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7149 6.4268 0.3400 6.6603

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5128 -90.7020 -83.1070 6.1003 0.4664 -2.9056

JOB |

Energies

Energy Value Units
SCF Done: -631.373520536 Eh
Zero-point correction 0.217359 Eh
Thermal correction to Energy 0.231257 Eh
Thermal correction to Enthalpy 0.232201 Eh
Thermal correction to Gibbs Free Energy 0.174048 Eh
Sum of electronic and zero-point Energies -631.156162 Eh
Sum of electronic and thermal Energies -631.142264 Eh
Sum of electronic and thermal Enthalpies -631.141320 Eh
Sum of electronic and thermal Free Energies -631.199472 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5889 -6.3009 1.4598 6.6601

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6498 -89.8416 -84.5196 4.2889 -0.8635 4.5367

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