GENERAL INFO

Title: 000041064
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27642
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 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: -630.089212616 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9801 0.1466 0.0603 1.9865

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0404 -95.9488 -73.4664 2.7646 2.0443 -2.9641

JOB |

Energies

Energy Value Units
SCF Done: -630.089198327 Eh
Zero-point correction 0.194450 Eh
Thermal correction to Energy 0.207203 Eh
Thermal correction to Enthalpy 0.208147 Eh
Thermal correction to Gibbs Free Energy 0.153970 Eh
Sum of electronic and zero-point Energies -629.894749 Eh
Sum of electronic and thermal Energies -629.881995 Eh
Sum of electronic and thermal Enthalpies -629.881051 Eh
Sum of electronic and thermal Free Energies -629.935228 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9782 -0.1021 -0.1363 1.9855

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2310 -94.3654 -75.0045 -2.2019 -2.3556 -6.5666

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