GENERAL INFO

Title: 000087965
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56810
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 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: -516.963177070 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1576 -1.0661 -0.0003 1.5738

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.2285 -71.0519 -72.8662 2.2509 0.0012 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -516.963178229 Eh
Zero-point correction 0.184542 Eh
Thermal correction to Energy 0.195651 Eh
Thermal correction to Enthalpy 0.196595 Eh
Thermal correction to Gibbs Free Energy 0.148192 Eh
Sum of electronic and zero-point Energies -516.778636 Eh
Sum of electronic and thermal Energies -516.767527 Eh
Sum of electronic and thermal Enthalpies -516.766583 Eh
Sum of electronic and thermal Free Energies -516.814986 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1493 -1.0752 0.0003 1.5738

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.2627 -71.1477 -72.8662 -2.1995 0.0016 -0.0001

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