GENERAL INFO

Title: 000073781
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43173
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 N 1 O 1
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: -554.999302570 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1999 -2.1973 -0.1080 2.2090

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.7980 -72.5177 -80.1515 3.9263 1.4692 0.8063

JOB |

Energies

Energy Value Units
SCF Done: -554.999295688 Eh
Zero-point correction 0.192116 Eh
Thermal correction to Energy 0.203103 Eh
Thermal correction to Enthalpy 0.204048 Eh
Thermal correction to Gibbs Free Energy 0.155088 Eh
Sum of electronic and zero-point Energies -554.807180 Eh
Sum of electronic and thermal Energies -554.796192 Eh
Sum of electronic and thermal Enthalpies -554.795248 Eh
Sum of electronic and thermal Free Energies -554.844208 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1463 2.2041 0.0036 2.2090

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.9634 -71.9204 -80.2761 -4.2082 0.0156 -0.0055

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