GENERAL INFO

Title: 000069321
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42365
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 7 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: -475.460935328 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3288 0.0126 2.4628 4.1408

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7018 -54.8990 -58.9311 0.0020 9.5397 -0.0510

JOB |

Energies

Energy Value Units
SCF Done: -475.460932213 Eh
Zero-point correction 0.128130 Eh
Thermal correction to Energy 0.135796 Eh
Thermal correction to Enthalpy 0.136740 Eh
Thermal correction to Gibbs Free Energy 0.094568 Eh
Sum of electronic and zero-point Energies -475.332803 Eh
Sum of electronic and thermal Energies -475.325136 Eh
Sum of electronic and thermal Enthalpies -475.324192 Eh
Sum of electronic and thermal Free Energies -475.366364 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2975 -0.0104 2.5046 4.1408

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7776 -54.8990 -59.1975 -0.0057 -9.3286 0.0439

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