GENERAL INFO

Title: 000137930
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70615
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: -632.580254839 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2197 -2.1142 -0.0079 2.4408

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8620 -80.4430 -87.2002 -0.4406 0.0072 0.0190

JOB |

Energies

Energy Value Units
SCF Done: -632.580260803 Eh
Zero-point correction 0.239293 Eh
Thermal correction to Energy 0.253586 Eh
Thermal correction to Enthalpy 0.254530 Eh
Thermal correction to Gibbs Free Energy 0.198052 Eh
Sum of electronic and zero-point Energies -632.340968 Eh
Sum of electronic and thermal Energies -632.326675 Eh
Sum of electronic and thermal Enthalpies -632.325731 Eh
Sum of electronic and thermal Free Energies -632.382209 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2079 2.1210 -0.0010 2.4409

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3104 -80.2511 -87.2003 -0.7179 -0.0022 0.0015

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