GENERAL INFO

Title: 000030925
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20509
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -592.105991781 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3811 8.1379 0.4894 8.8259

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3171 -74.9611 -78.1198 -6.2851 -3.9032 -1.4614

JOB |

Energies

Energy Value Units
SCF Done: -592.105983405 Eh
Zero-point correction 0.190595 Eh
Thermal correction to Energy 0.202432 Eh
Thermal correction to Enthalpy 0.203377 Eh
Thermal correction to Gibbs Free Energy 0.152143 Eh
Sum of electronic and zero-point Energies -591.915389 Eh
Sum of electronic and thermal Energies -591.903551 Eh
Sum of electronic and thermal Enthalpies -591.902607 Eh
Sum of electronic and thermal Free Energies -591.953840 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2726 8.1746 0.6009 8.8258

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5046 -75.4514 -77.7241 -6.0814 -4.5364 -0.7342

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