GENERAL INFO

Title: 000005571
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2618
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -475.916229051 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2488 1.8032 0.0348 6.5039

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.0985 -38.0474 -57.0042 4.7663 -0.1325 0.0480

JOB |

Energies

Energy Value Units
SCF Done: -475.916237392 Eh
Zero-point correction 0.141158 Eh
Thermal correction to Energy 0.149415 Eh
Thermal correction to Enthalpy 0.150359 Eh
Thermal correction to Gibbs Free Energy 0.107603 Eh
Sum of electronic and zero-point Energies -475.775080 Eh
Sum of electronic and thermal Energies -475.766823 Eh
Sum of electronic and thermal Enthalpies -475.765879 Eh
Sum of electronic and thermal Free Energies -475.808635 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2639 -1.3102 0.0438 6.3996

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.4209 -38.0055 -57.0039 5.4324 0.1542 -0.0570

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