GENERAL INFO

Title: 000101452
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82679
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: -630.195982401 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9800 0.0721 -0.2072 3.9860

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8063 -96.9072 -77.4883 -0.0652 0.0534 -8.9946

JOB |

Energies

Energy Value Units
SCF Done: -630.195992965 Eh
Zero-point correction 0.198006 Eh
Thermal correction to Energy 0.209689 Eh
Thermal correction to Enthalpy 0.210633 Eh
Thermal correction to Gibbs Free Energy 0.159013 Eh
Sum of electronic and zero-point Energies -629.997987 Eh
Sum of electronic and thermal Energies -629.986304 Eh
Sum of electronic and thermal Enthalpies -629.985360 Eh
Sum of electronic and thermal Free Energies -630.036980 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9785 -0.0014 0.2459 3.9861

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2043 -100.4327 -73.9724 -0.0093 0.2053 -0.1183

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