GENERAL INFO

Title: 000017592
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11607
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: -632.572990402 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2568 -0.0020 -1.8272 1.8452

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.5158 -77.0324 -89.6190 -0.0117 -7.3212 -0.0064

JOB |

Energies

Energy Value Units
SCF Done: -632.572990911 Eh
Zero-point correction 0.237703 Eh
Thermal correction to Energy 0.251543 Eh
Thermal correction to Enthalpy 0.252487 Eh
Thermal correction to Gibbs Free Energy 0.197036 Eh
Sum of electronic and zero-point Energies -632.335288 Eh
Sum of electronic and thermal Energies -632.321448 Eh
Sum of electronic and thermal Enthalpies -632.320504 Eh
Sum of electronic and thermal Free Energies -632.375955 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2616 0.0019 -1.8265 1.8452

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.5026 -77.0324 -89.4389 -0.0105 7.1641 0.0059

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