GENERAL INFO

Title: 000136744
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69342
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: -475.452568487 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6425 -0.0003 1.7431 3.1656

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6322 -50.3236 -60.7176 -0.0010 6.6329 0.0012

JOB |

Energies

Energy Value Units
SCF Done: -475.452567923 Eh
Zero-point correction 0.125885 Eh
Thermal correction to Energy 0.134284 Eh
Thermal correction to Enthalpy 0.135228 Eh
Thermal correction to Gibbs Free Energy 0.091126 Eh
Sum of electronic and zero-point Energies -475.326683 Eh
Sum of electronic and thermal Energies -475.318284 Eh
Sum of electronic and thermal Enthalpies -475.317340 Eh
Sum of electronic and thermal Free Energies -475.361442 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6299 -0.0002 1.7619 3.1656

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0111 -50.3237 -60.8235 -0.0005 6.4706 0.0000

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