GENERAL INFO

Title: 000296040
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186542
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H15NO2
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: -632.554400610 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6551 -0.5366 0.7969 1.9137

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4107 -74.4112 -88.6380 3.0715 6.9847 2.7002

JOB |

Energies

Energy Value Units
SCF Done: -632.554377111 Eh
Zero-point correction 0.239607 Eh
Thermal correction to Energy 0.254217 Eh
Thermal correction to Enthalpy 0.255161 Eh
Thermal correction to Gibbs Free Energy 0.195992 Eh
Sum of electronic and zero-point Energies -632.314770 Eh
Sum of electronic and thermal Energies -632.300161 Eh
Sum of electronic and thermal Enthalpies -632.299216 Eh
Sum of electronic and thermal Free Energies -632.358385 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6583 0.1529 -0.9429 1.9137

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4784 -72.7353 -88.5632 -3.4363 -6.4519 2.1847

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