GENERAL INFO

Title: 000039998
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25903
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: -632.516987720 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6159 -2.0895 -0.7449 2.7444

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4553 -73.1817 -88.1608 -1.6883 -7.3744 2.1867

JOB |

Energies

Energy Value Units
SCF Done: -632.516995245 Eh
Zero-point correction 0.240408 Eh
Thermal correction to Energy 0.254142 Eh
Thermal correction to Enthalpy 0.255086 Eh
Thermal correction to Gibbs Free Energy 0.200711 Eh
Sum of electronic and zero-point Energies -632.276587 Eh
Sum of electronic and thermal Energies -632.262853 Eh
Sum of electronic and thermal Enthalpies -632.261909 Eh
Sum of electronic and thermal Free Energies -632.316284 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6080 2.1100 -0.7031 2.7445

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0271 -72.7096 -88.9758 -2.0835 6.7928 -1.3433

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