GENERAL INFO

Title: 000279718
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175195
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H11NO2
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: -630.146840548 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6661 -1.5614 1.6331 6.1000

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1344 -79.2893 -80.5989 -2.6060 -9.0618 -0.3909

JOB |

Energies

Energy Value Units
SCF Done: -630.146841748 Eh
Zero-point correction 0.194072 Eh
Thermal correction to Energy 0.207684 Eh
Thermal correction to Enthalpy 0.208628 Eh
Thermal correction to Gibbs Free Energy 0.150756 Eh
Sum of electronic and zero-point Energies -629.952770 Eh
Sum of electronic and thermal Energies -629.939158 Eh
Sum of electronic and thermal Enthalpies -629.938214 Eh
Sum of electronic and thermal Free Energies -629.996086 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6696 2.0445 -0.9431 6.1003

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4997 -79.0699 -80.4240 -1.0999 9.6745 0.2192

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