GENERAL INFO

Title: 000014282
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9430
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 7 N 1 O 1
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: -400.385382098 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8204 2.5974 0.0003 2.7238

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5746 -46.8417 -53.8056 -7.8321 0.0007 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -400.385384943 Eh
Zero-point correction 0.123285 Eh
Thermal correction to Energy 0.131156 Eh
Thermal correction to Enthalpy 0.132100 Eh
Thermal correction to Gibbs Free Energy 0.090417 Eh
Sum of electronic and zero-point Energies -400.262100 Eh
Sum of electronic and thermal Energies -400.254229 Eh
Sum of electronic and thermal Enthalpies -400.253285 Eh
Sum of electronic and thermal Free Energies -400.294968 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8999 2.5708 0.0003 2.7238

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2373 -47.4737 -53.8056 -8.0498 0.0009 -0.0007

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