GENERAL INFO

Title: 000050445
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32861
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: -632.547561144 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0136 2.0717 -0.6247 2.1638

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8434 -84.8543 -82.1831 3.2548 -4.3895 -1.0017

JOB |

Energies

Energy Value Units
SCF Done: -632.547539779 Eh
Zero-point correction 0.239782 Eh
Thermal correction to Energy 0.254529 Eh
Thermal correction to Enthalpy 0.255473 Eh
Thermal correction to Gibbs Free Energy 0.195476 Eh
Sum of electronic and zero-point Energies -632.307758 Eh
Sum of electronic and thermal Energies -632.293011 Eh
Sum of electronic and thermal Enthalpies -632.292067 Eh
Sum of electronic and thermal Free Energies -632.352063 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1937 -2.1521 -0.1118 2.1637

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7058 -84.8724 -83.3674 3.0762 2.5305 1.0220

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