GENERAL INFO

Title: 000062088
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44541
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: -632.502236811 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4680 -0.0062 1.4074 1.4832

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6090 -79.9961 -86.2155 5.8009 -3.9088 -0.4998

JOB |

Energies

Energy Value Units
SCF Done: -632.502233473 Eh
Zero-point correction 0.239933 Eh
Thermal correction to Energy 0.253952 Eh
Thermal correction to Enthalpy 0.254896 Eh
Thermal correction to Gibbs Free Energy 0.198149 Eh
Sum of electronic and zero-point Energies -632.262300 Eh
Sum of electronic and thermal Energies -632.248281 Eh
Sum of electronic and thermal Enthalpies -632.247337 Eh
Sum of electronic and thermal Free Energies -632.304084 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4906 -0.0305 -1.3996 1.4834

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5643 -80.0658 -86.2805 -5.7174 3.7296 -0.5892

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