GENERAL INFO

Title: 000076506
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48749
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: -632.545716427 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7867 -0.8331 -2.6373 2.8755

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8353 -74.8082 -83.0644 3.6336 3.7661 -5.2983

JOB |

Energies

Energy Value Units
SCF Done: -632.545707810 Eh
Zero-point correction 0.239754 Eh
Thermal correction to Energy 0.254392 Eh
Thermal correction to Enthalpy 0.255336 Eh
Thermal correction to Gibbs Free Energy 0.196028 Eh
Sum of electronic and zero-point Energies -632.305954 Eh
Sum of electronic and thermal Energies -632.291316 Eh
Sum of electronic and thermal Enthalpies -632.290372 Eh
Sum of electronic and thermal Free Energies -632.349680 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4857 0.4389 -2.4227 2.8756

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4236 -74.2913 -87.0277 1.8764 0.1246 -3.8865

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