GENERAL INFO

Title: 000220105
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128381
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11NO2
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: -592.119740243 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2993 5.3278 0.7998 6.8927

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1623 -73.0297 -77.4544 13.2533 2.5607 2.0525

JOB |

Energies

Energy Value Units
SCF Done: -592.119766119 Eh
Zero-point correction 0.192345 Eh
Thermal correction to Energy 0.203236 Eh
Thermal correction to Enthalpy 0.204180 Eh
Thermal correction to Gibbs Free Energy 0.155314 Eh
Sum of electronic and zero-point Energies -591.927421 Eh
Sum of electronic and thermal Energies -591.916530 Eh
Sum of electronic and thermal Enthalpies -591.915586 Eh
Sum of electronic and thermal Free Energies -591.964452 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6448 5.0815 0.3360 6.8927

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7828 -70.9119 -78.1347 -11.7414 -0.6277 -0.4757

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