GENERAL INFO

Title: 000040010
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25894
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 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: -632.517302087 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1988 -1.4150 -2.3131 2.9647

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0434 -72.7836 -87.8965 -5.1316 -3.3317 1.4076

JOB |

Energies

Energy Value Units
SCF Done: -632.517316688 Eh
Zero-point correction 0.240455 Eh
Thermal correction to Energy 0.254138 Eh
Thermal correction to Enthalpy 0.255082 Eh
Thermal correction to Gibbs Free Energy 0.200881 Eh
Sum of electronic and zero-point Energies -632.276862 Eh
Sum of electronic and thermal Energies -632.263179 Eh
Sum of electronic and thermal Enthalpies -632.262235 Eh
Sum of electronic and thermal Free Energies -632.316436 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1649 1.4883 2.2841 2.9647

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1355 -72.2304 -88.5685 5.1728 2.9302 0.7683

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