GENERAL INFO

Title: 000156311
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95657
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: -592.075235648 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7712 0.8457 2.9256 3.5230

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6053 -67.8000 -78.4252 -7.4651 8.3493 0.3794

JOB |

Energies

Energy Value Units
SCF Done: -592.075297596 Eh
Zero-point correction 0.185672 Eh
Thermal correction to Energy 0.199160 Eh
Thermal correction to Enthalpy 0.200104 Eh
Thermal correction to Gibbs Free Energy 0.145208 Eh
Sum of electronic and zero-point Energies -591.889626 Eh
Sum of electronic and thermal Energies -591.876138 Eh
Sum of electronic and thermal Enthalpies -591.875193 Eh
Sum of electronic and thermal Free Energies -591.930090 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0708 0.9284 -2.6940 3.5225

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3567 -66.6920 -79.8362 3.5618 10.1040 1.2210

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