GENERAL INFO

Title: 000028535
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23004
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -632.904539914 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7087 -0.9590 -0.3435 7.7758

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.9160 -68.2837 -77.9477 6.7130 3.2916 0.1365

JOB |

Energies

Energy Value Units
SCF Done: -632.904539778 Eh
Zero-point correction 0.251969 Eh
Thermal correction to Energy 0.266655 Eh
Thermal correction to Enthalpy 0.267599 Eh
Thermal correction to Gibbs Free Energy 0.210024 Eh
Sum of electronic and zero-point Energies -632.652571 Eh
Sum of electronic and thermal Energies -632.637885 Eh
Sum of electronic and thermal Enthalpies -632.636941 Eh
Sum of electronic and thermal Free Energies -632.694516 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2928 -0.6901 0.0455 7.3255

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.8489 -67.5535 -78.1625 -8.2289 -0.1170 0.0774

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