GENERAL INFO

Title: 000118751
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108536
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 10 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -401.952110019 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3358 -1.3616 -0.1643 1.4120

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.3621 -38.3812 -49.5837 -1.1152 0.7210 -0.1830

JOB |

Energies

Energy Value Units
SCF Done: -401.952122413 Eh
Zero-point correction 0.160553 Eh
Thermal correction to Energy 0.168816 Eh
Thermal correction to Enthalpy 0.169761 Eh
Thermal correction to Gibbs Free Energy 0.127160 Eh
Sum of electronic and zero-point Energies -401.791570 Eh
Sum of electronic and thermal Energies -401.783306 Eh
Sum of electronic and thermal Enthalpies -401.782362 Eh
Sum of electronic and thermal Free Energies -401.824962 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3617 -1.4356 -0.5054 1.5644

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.5845 -38.1036 -49.5436 -2.0898 -0.5709 0.0388

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