GENERAL INFO

Title: 000040226
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25758
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -630.158789307 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4420 0.7661 -0.0959 4.5086

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3610 -71.7946 -85.3837 1.8089 -0.4276 0.0387

JOB |

Energies

Energy Value Units
SCF Done: -630.158792437 Eh
Zero-point correction 0.195607 Eh
Thermal correction to Energy 0.207382 Eh
Thermal correction to Enthalpy 0.208327 Eh
Thermal correction to Gibbs Free Energy 0.157386 Eh
Sum of electronic and zero-point Energies -629.963186 Eh
Sum of electronic and thermal Energies -629.951410 Eh
Sum of electronic and thermal Enthalpies -629.950466 Eh
Sum of electronic and thermal Free Energies -630.001407 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4576 0.6768 0.0054 4.5087

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1008 -71.7453 -85.3707 1.2361 -0.0066 0.0178

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