GENERAL INFO

Title: 000034272
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21352
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -553.957610721 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4073 -0.0118 -1.7235 2.9607

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3206 -63.6469 -73.9475 -0.0401 -9.5210 -0.0415

JOB |

Energies

Energy Value Units
SCF Done: -553.957609544 Eh
Zero-point correction 0.181945 Eh
Thermal correction to Energy 0.192257 Eh
Thermal correction to Enthalpy 0.193201 Eh
Thermal correction to Gibbs Free Energy 0.144595 Eh
Sum of electronic and zero-point Energies -553.775664 Eh
Sum of electronic and thermal Energies -553.765353 Eh
Sum of electronic and thermal Enthalpies -553.764409 Eh
Sum of electronic and thermal Free Energies -553.813015 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4020 -0.0133 1.7309 2.9607

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5322 -63.6470 -74.0191 0.0585 -9.2988 0.0467

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