GENERAL INFO

Title: 000087293
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57015
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: -632.554087064 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9308 -2.5084 0.3852 7.3808

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8689 -78.9788 -86.9918 8.1270 0.7215 0.5788

JOB |

Energies

Energy Value Units
SCF Done: -632.554079635 Eh
Zero-point correction 0.239732 Eh
Thermal correction to Energy 0.253629 Eh
Thermal correction to Enthalpy 0.254573 Eh
Thermal correction to Gibbs Free Energy 0.199111 Eh
Sum of electronic and zero-point Energies -632.314348 Eh
Sum of electronic and thermal Energies -632.300451 Eh
Sum of electronic and thermal Enthalpies -632.299506 Eh
Sum of electronic and thermal Free Energies -632.354969 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9371 -2.4820 -0.4373 7.3808

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5984 -78.7546 -86.9656 -8.1683 0.8181 -0.4718

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