GENERAL INFO

Title: 000220534
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133370
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: -630.151164615 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8403 1.9458 0.8479 3.5458

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7039 -80.2519 -79.9372 -17.7388 6.3811 2.6094

JOB |

Energies

Energy Value Units
SCF Done: -630.151186302 Eh
Zero-point correction 0.192933 Eh
Thermal correction to Energy 0.206923 Eh
Thermal correction to Enthalpy 0.207867 Eh
Thermal correction to Gibbs Free Energy 0.149539 Eh
Sum of electronic and zero-point Energies -629.958253 Eh
Sum of electronic and thermal Energies -629.944264 Eh
Sum of electronic and thermal Enthalpies -629.943319 Eh
Sum of electronic and thermal Free Energies -630.001647 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7022 2.0201 1.0901 3.5456

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2278 -82.4255 -79.3131 -19.1986 4.1182 1.9498

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