GENERAL INFO

Title: 000097993
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62240
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 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: -595.422267978 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2326 -0.6618 -2.0012 3.8591

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9085 -85.5580 -82.3262 -6.8195 -7.8752 -6.7182

JOB |

Energies

Energy Value Units
SCF Done: -595.422262419 Eh
Zero-point correction 0.239140 Eh
Thermal correction to Energy 0.253153 Eh
Thermal correction to Enthalpy 0.254098 Eh
Thermal correction to Gibbs Free Energy 0.196899 Eh
Sum of electronic and zero-point Energies -595.183123 Eh
Sum of electronic and thermal Energies -595.169109 Eh
Sum of electronic and thermal Enthalpies -595.168165 Eh
Sum of electronic and thermal Free Energies -595.225363 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1931 1.1896 1.8116 3.8591

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8260 -88.4448 -80.8120 7.8733 6.3050 -7.1007

Report data Creative Commons License
This HTML file Creative Commons License