GENERAL INFO

Title: 000039354
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26343
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: -554.036120143 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1257 -1.5189 -0.7738 2.0428

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.9240 -67.3466 -75.3693 4.4033 -3.0756 -0.7113

JOB |

Energies

Energy Value Units
SCF Done: -554.036161319 Eh
Zero-point correction 0.185753 Eh
Thermal correction to Energy 0.196299 Eh
Thermal correction to Enthalpy 0.197243 Eh
Thermal correction to Gibbs Free Energy 0.150367 Eh
Sum of electronic and zero-point Energies -553.850409 Eh
Sum of electronic and thermal Energies -553.839862 Eh
Sum of electronic and thermal Enthalpies -553.838918 Eh
Sum of electronic and thermal Free Energies -553.885794 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0104 1.5579 0.8514 2.0427

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.4273 -66.2159 -75.5282 -5.7262 2.4947 -0.4057

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