GENERAL INFO

Title: 000219255
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129034
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13NO2
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: -631.362419812 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9625 -3.8434 0.0479 4.3157

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4356 -82.1133 -84.0634 -5.6373 -4.5691 5.9012

JOB |

Energies

Energy Value Units
SCF Done: -631.362355824 Eh
Zero-point correction 0.219912 Eh
Thermal correction to Energy 0.232498 Eh
Thermal correction to Enthalpy 0.233442 Eh
Thermal correction to Gibbs Free Energy 0.178495 Eh
Sum of electronic and zero-point Energies -631.142444 Eh
Sum of electronic and thermal Energies -631.129858 Eh
Sum of electronic and thermal Enthalpies -631.128914 Eh
Sum of electronic and thermal Free Energies -631.183861 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5314 -3.0269 -1.7483 4.3158

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1455 -76.0546 -88.7170 5.9410 -0.9132 -1.6854

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