GENERAL INFO

Title: 000088018
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56781
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: -592.037613274 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5457 1.1335 -0.0198 6.6431

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7978 -71.7005 -76.4150 3.3761 0.0153 -0.3068

JOB |

Energies

Energy Value Units
SCF Done: -592.037611350 Eh
Zero-point correction 0.191831 Eh
Thermal correction to Energy 0.202556 Eh
Thermal correction to Enthalpy 0.203500 Eh
Thermal correction to Gibbs Free Energy 0.154851 Eh
Sum of electronic and zero-point Energies -591.845780 Eh
Sum of electronic and thermal Energies -591.835056 Eh
Sum of electronic and thermal Enthalpies -591.834111 Eh
Sum of electronic and thermal Free Energies -591.882761 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5413 1.1579 -0.0326 6.6431

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3613 -71.6680 -76.4152 3.3365 -0.0230 -0.2983

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