GENERAL INFO

Title: 000165889
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103704
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 9 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: -476.675644364 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1186 1.8077 -0.1009 1.8144

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.4593 -58.9765 -59.1726 -10.6842 1.9726 5.4438

JOB |

Energies

Energy Value Units
SCF Done: -476.675665872 Eh
Zero-point correction 0.148858 Eh
Thermal correction to Energy 0.158623 Eh
Thermal correction to Enthalpy 0.159567 Eh
Thermal correction to Gibbs Free Energy 0.112636 Eh
Sum of electronic and zero-point Energies -476.526808 Eh
Sum of electronic and thermal Energies -476.517043 Eh
Sum of electronic and thermal Enthalpies -476.516098 Eh
Sum of electronic and thermal Free Energies -476.563030 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0068 0.3451 -1.7813 1.8144

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.0618 -56.6599 -62.9563 -0.7162 9.4012 -4.4616

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